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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:30:19 UTC

Update Date

2021-09-26 23:12:52 UTC

HMDB ID

HMDB0256883

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride

Description

Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Imidodicarbonimidic diamide, n-(1-methylethyl)-n'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0256883
     RDKit          3D
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)...
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.7669   -2.1630    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -0.7385   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    0.1865    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -0.3956    0.6360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    0.3674    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    0.8728   -1.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    0.6692    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    1.7297    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    2.7131   -0.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    1.9287    1.3164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    1.3081    0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    1.2106   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    0.5056   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.8627   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -1.5424   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -1.2932   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -0.2438    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -0.0365    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006    1.3204    1.4612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4525   -0.9021   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719   -0.7064    0.2404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9738   -1.9607   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374   -2.1704   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -3.5305   -1.9088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -2.8885   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3053    0.8119    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4563   -0.3574    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783    0.8705   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    1.7219   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    0.4146   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    3.6231   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    2.5273   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    2.5241    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.6655   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    2.2091   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    1.1037   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.3592   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.7591    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -1.4897   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    0.4618    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -2.6666   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
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M  END


  Mrv1652309112119302D          

 24 24  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256883

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N=C(N)N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H20Cl3N5O2/c1-8(2)20-13(18)21-14(19)22-24-5-3-4-23-12-7-10(16)9(15)6-11(12)17/h6-8H,3-5H2,1-2H3,(H5,18,19,20,21,22)

> <INCHI_KEY>
LXMYLZNSNKNNEJ-UHFFFAOYSA-N

> <FORMULA>
C14H20Cl3N5O2

> <MOLECULAR_WEIGHT>
396.7

> <EXACT_MASS>
395.068258

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70238854253613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[amino({[3-(2,4,5-trichlorophenoxy)propoxy]amino})methylidene]amino}-N'-(propan-2-yl)methanimidamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.0550633630000004

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.98309497758301

> <JCHEM_PKA_STRONGEST_BASIC>
9.55081527620233

> <JCHEM_POLAR_SURFACE_AREA>
107.25

> <JCHEM_REFRACTIVITY>
106.50149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[amino({[3-(2,4,5-trichlorophenoxy)propoxy]amino})methylidene]amino}-N'-isopropylmethanimidamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256883
     RDKit          3D
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)...
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.7669   -2.1630    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -0.7385   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    0.1865    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -0.3956    0.6360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    0.3674    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    0.8728   -1.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    0.6692    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    1.7297    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    2.7131   -0.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    1.9287    1.3164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    1.3081    0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    1.2106   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    0.5056   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.8627   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -1.5424   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -1.2932   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -0.2438    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -0.0365    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006    1.3204    1.4612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4525   -0.9021   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719   -0.7064    0.2404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9738   -1.9607   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374   -2.1704   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -3.5305   -1.9088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -2.8885   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -2.4853    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738   -2.2031    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -0.7099   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3053    0.8119    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4563   -0.3574    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783    0.8705   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    1.7219   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    0.4146   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    3.6231   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    2.5273   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    2.5241    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.6655   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    2.2091   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    1.1037   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.3592   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.7591    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -1.4897   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    0.4618    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -2.6666   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
 22 44  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       9.336 -10.010   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0      14.670 -10.010   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0      14.670  -6.930   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   19                                                            
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0256883
HETATM    1  C1  UNL     1      -5.767  -2.163   0.293  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.363  -0.738  -0.020  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.498   0.187   0.316  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.134  -0.396   0.636  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.277   0.367   0.047  1.00  0.00           C  
HETATM    6  N2  UNL     1      -3.544   0.873  -1.257  1.00  0.00           N  
HETATM    7  N3  UNL     1      -2.086   0.669   0.743  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.392   1.730   0.560  1.00  0.00           C  
HETATM    9  N4  UNL     1      -1.772   2.713  -0.382  1.00  0.00           N  
HETATM   10  N5  UNL     1      -0.213   1.929   1.316  1.00  0.00           N  
HETATM   11  O1  UNL     1       0.915   1.308   0.877  1.00  0.00           O  
HETATM   12  C6  UNL     1       0.848   1.211  -0.499  1.00  0.00           C  
HETATM   13  C7  UNL     1       2.136   0.506  -0.961  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.221  -0.863  -0.335  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.345  -1.542  -0.689  1.00  0.00           O  
HETATM   16  C9  UNL     1       4.664  -1.293  -0.441  1.00  0.00           C  
HETATM   17  C10 UNL     1       5.152  -0.244   0.292  1.00  0.00           C  
HETATM   18  C11 UNL     1       6.522  -0.036   0.518  1.00  0.00           C  
HETATM   19 CL1  UNL     1       7.101   1.320   1.461  1.00  0.00          CL  
HETATM   20  C12 UNL     1       7.452  -0.902  -0.000  1.00  0.00           C  
HETATM   21 CL2  UNL     1       9.172  -0.706   0.240  1.00  0.00          CL  
HETATM   22  C13 UNL     1       6.974  -1.961  -0.738  1.00  0.00           C  
HETATM   23  C14 UNL     1       5.637  -2.170  -0.964  1.00  0.00           C  
HETATM   24 CL3  UNL     1       5.065  -3.531  -1.909  1.00  0.00          CL  
HETATM   25  H1  UNL     1      -5.359  -2.889  -0.441  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.473  -2.485   1.304  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.874  -2.203   0.226  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.163  -0.710  -1.123  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.305   0.812   1.214  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.456  -0.357   0.472  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.678   0.871  -0.543  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.170   1.722  -1.308  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.135   0.415  -2.102  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.201   3.623  -0.046  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.625   2.527  -1.402  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.202   2.524   2.175  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.037   0.665  -0.838  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.848   2.209  -0.990  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.017   1.104  -0.824  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.025   0.359  -2.068  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.118  -0.759   0.787  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.330  -1.490  -0.658  1.00  0.00           H  
HETATM   43  H19 UNL     1       4.482   0.462   0.749  1.00  0.00           H  
HETATM   44  H20 UNL     1       7.701  -2.667  -1.162  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   28
CONECT    3   29   30   31
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   32   33
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   34   35
CONECT   10   11   36
CONECT   11   12
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   43
CONECT   18   19   20   20
CONECT   20   21   22
CONECT   22   23   23   44
CONECT   23   24
END

HMDB0256883
     RDKit          3D
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)...
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.7669   -2.1630    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -0.7385   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    0.1865    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -0.3956    0.6360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    0.3674    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    0.8728   -1.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    0.6692    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    1.7297    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    2.7131   -0.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    1.9287    1.3164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    1.3081    0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    1.2106   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    0.5056   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.8627   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -1.5424   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -1.2932   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -0.2438    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -0.0365    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006    1.3204    1.4612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4525   -0.9021   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719   -0.7064    0.2404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9738   -1.9607   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374   -2.1704   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -3.5305   -1.9088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -2.8885   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -2.4853    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738   -2.2031    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -0.7099   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3053    0.8119    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4563   -0.3574    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783    0.8705   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    1.7219   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    0.4146   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    3.6231   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    2.5273   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    2.5241    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.6655   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    2.2091   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    1.1037   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.3592   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.7591    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -1.4897   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    0.4618    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -2.6666   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀Cl₃N₅O₂

Average Molecular Weight

396.7

Monoisotopic Molecular Weight

395.068258

IUPAC Name

1-{[amino({[3-(2,4,5-trichlorophenoxy)propoxy]amino})methylidene]amino}-N'-(propan-2-yl)methanimidamide

Traditional Name

1-{[amino({[3-(2,4,5-trichlorophenoxy)propoxy]amino})methylidene]amino}-N'-isopropylmethanimidamide

CAS Registry Number

Not Available

SMILES

CC(C)N=C(N)N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl

InChI Identifier

InChI=1S/C14H20Cl3N5O2/c1-8(2)20-13(18)21-14(19)22-24-5-3-4-23-12-7-10(16)9(15)6-11(12)17/h6-8H,3-5H2,1-2H3,(H5,18,19,20,21,22)

InChI Key

LXMYLZNSNKNNEJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Biguanide
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Carboximidamide
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Imine
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.01	ALOGPS
logP	3.06	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	18.98	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.25 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.5 m³·mol⁻¹	ChemAxon
Polarizability	39.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.644	30932474
DeepCCS	[M-H]-	179.286	30932474
DeepCCS	[M-2H]-	212.653	30932474
DeepCCS	[M+Na]+	187.88	30932474
AllCCS	[M+H]+	181.2	32859911
AllCCS	[M+H-H2O]+	179.0	32859911
AllCCS	[M+NH4]+	183.3	32859911
AllCCS	[M+Na]+	183.9	32859911
AllCCS	[M-H]-	184.8	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.78 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7043 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.04 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1387.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	287.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	133.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	435.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	489.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	923.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	417.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1196.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	335.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	355.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	142.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	19.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride	CC(C)N=C(N)N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl	4106.9	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride	CC(C)N=C(N)N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2778.4	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride	CC(C)N=C(N)N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2994.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TMS,isomer #1	CC(C)N=C(N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C	3081.4	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TMS,isomer #1	CC(C)N=C(N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C	2563.1	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TMS,isomer #1	CC(C)N=C(N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C	5249.7	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TMS,isomer #2	CC(C)N=C(N)N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C	3135.8	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TMS,isomer #2	CC(C)N=C(N)N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C	2569.9	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TMS,isomer #2	CC(C)N=C(N)N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C	5295.9	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TMS,isomer #3	CC(C)N=C(N)N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C	3004.5	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TMS,isomer #3	CC(C)N=C(N)N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C	2668.7	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TMS,isomer #3	CC(C)N=C(N)N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C	5370.7	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #1	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C)N[Si](C)(C)C	3151.3	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #1	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C)N[Si](C)(C)C	2514.7	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #1	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C)N[Si](C)(C)C	4748.9	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #2	CC(C)N=C(N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N[Si](C)(C)C	3041.9	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #2	CC(C)N=C(N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N[Si](C)(C)C	2593.0	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #2	CC(C)N=C(N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N[Si](C)(C)C	4874.8	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #3	CC(C)N=C(N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C	3094.6	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #3	CC(C)N=C(N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C	2582.3	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #3	CC(C)N=C(N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C	4873.7	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #4	CC(C)N=C(N)N=C(N[Si](C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C	3011.1	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #4	CC(C)N=C(N)N=C(N[Si](C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C	2570.9	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #4	CC(C)N=C(N)N=C(N[Si](C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C	4961.3	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #5	CC(C)N=C(N)N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C	3096.7	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #5	CC(C)N=C(N)N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C	2649.8	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TMS,isomer #5	CC(C)N=C(N)N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C	4967.3	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #1	CC(C)N=C(N=C(N[Si](C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N[Si](C)(C)C	3045.7	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #1	CC(C)N=C(N=C(N[Si](C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N[Si](C)(C)C	2534.8	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #1	CC(C)N=C(N=C(N[Si](C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N[Si](C)(C)C	4332.1	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #2	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3140.6	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #2	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2596.2	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #2	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4343.9	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #3	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3216.8	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #3	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2557.6	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #3	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4273.8	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #4	CC(C)N=C(N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3129.7	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #4	CC(C)N=C(N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2623.8	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #4	CC(C)N=C(N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4564.4	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #5	CC(C)N=C(N)N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3044.7	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #5	CC(C)N=C(N)N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2717.3	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TMS,isomer #5	CC(C)N=C(N)N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4659.2	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TMS,isomer #1	CC(C)N=C(N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3092.6	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TMS,isomer #1	CC(C)N=C(N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2686.6	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TMS,isomer #1	CC(C)N=C(N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3915.7	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TMS,isomer #2	CC(C)N=C(N=C(N[Si](C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3148.3	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TMS,isomer #2	CC(C)N=C(N=C(N[Si](C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2605.7	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TMS,isomer #2	CC(C)N=C(N=C(N[Si](C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3920.8	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TMS,isomer #3	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3216.4	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TMS,isomer #3	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2648.7	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TMS,isomer #3	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3940.9	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,5TMS,isomer #1	CC(C)N=C(N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3236.9	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,5TMS,isomer #1	CC(C)N=C(N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2757.8	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,5TMS,isomer #1	CC(C)N=C(N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3559.2	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TBDMS,isomer #1	CC(C)N=C(N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C(C)(C)C	3244.7	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TBDMS,isomer #1	CC(C)N=C(N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C(C)(C)C	2755.3	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TBDMS,isomer #1	CC(C)N=C(N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C(C)(C)C	5109.7	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TBDMS,isomer #2	CC(C)N=C(N)N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C(C)(C)C	3321.6	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TBDMS,isomer #2	CC(C)N=C(N)N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C(C)(C)C	2774.6	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TBDMS,isomer #2	CC(C)N=C(N)N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C(C)(C)C	5138.9	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TBDMS,isomer #3	CC(C)N=C(N)N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C	3199.8	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TBDMS,isomer #3	CC(C)N=C(N)N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C	2872.9	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,1TBDMS,isomer #3	CC(C)N=C(N)N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C	5279.0	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #1	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3545.5	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #1	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2852.8	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #1	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4501.4	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #2	CC(C)N=C(N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3442.4	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #2	CC(C)N=C(N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2943.9	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #2	CC(C)N=C(N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4722.8	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #3	CC(C)N=C(N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3485.7	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #3	CC(C)N=C(N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2974.6	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #3	CC(C)N=C(N=C(N)NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4714.5	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #4	CC(C)N=C(N)N=C(N[Si](C)(C)C(C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C	3386.2	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #4	CC(C)N=C(N)N=C(N[Si](C)(C)C(C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C	2954.6	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #4	CC(C)N=C(N)N=C(N[Si](C)(C)C(C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C	4808.4	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #5	CC(C)N=C(N)N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3457.9	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #5	CC(C)N=C(N)N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.3	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,2TBDMS,isomer #5	CC(C)N=C(N)N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4822.2	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #1	CC(C)N=C(N=C(N[Si](C)(C)C(C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3647.9	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #1	CC(C)N=C(N=C(N[Si](C)(C)C(C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3030.0	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #1	CC(C)N=C(N=C(N[Si](C)(C)C(C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4187.9	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #2	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3714.3	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #2	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3118.3	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #2	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4197.0	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #3	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3772.9	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #3	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3066.9	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #3	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4140.5	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #4	CC(C)N=C(N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3715.0	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #4	CC(C)N=C(N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3145.0	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #4	CC(C)N=C(N=C(N)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4490.5	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #5	CC(C)N=C(N)N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3691.3	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #5	CC(C)N=C(N)N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3237.4	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,3TBDMS,isomer #5	CC(C)N=C(N)N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4576.9	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TBDMS,isomer #1	CC(C)N=C(N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3919.7	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TBDMS,isomer #1	CC(C)N=C(N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3335.4	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TBDMS,isomer #1	CC(C)N=C(N=C(N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3961.1	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TBDMS,isomer #2	CC(C)N=C(N=C(N[Si](C)(C)C(C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3908.1	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TBDMS,isomer #2	CC(C)N=C(N=C(N[Si](C)(C)C(C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3270.0	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TBDMS,isomer #2	CC(C)N=C(N=C(N[Si](C)(C)C(C)(C)C)N(OCCCOC1=CC(Cl)=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3952.2	Standard polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TBDMS,isomer #3	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3982.1	Semi standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TBDMS,isomer #3	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3339.7	Standard non polar	33892256
Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride,4TBDMS,isomer #3	CC(C)N=C(N=C(NOCCCOC1=CC(Cl)=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3943.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-5901000000-003f6a1b6082182f1cc3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7845575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72970

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride (HMDB0256883)

MOL for HMDB0256883 (Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride)

3D MOL for HMDB0256883 (Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride)

3D SDF for HMDB0256883 (Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride)

3D-SDF for HMDB0256883 (Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride)

PDB for HMDB0256883 (Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride)

3D PDB for HMDB0256883 (Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride)

SMILES for HMDB0256883 (Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride)

INCHI for HMDB0256883 (Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride)

Structure for HMDB0256883 (Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride)

3D Structure for HMDB0256883 (Imidodicarbonimidic diamide, N-(1-methylethyl)-N'-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra