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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:44:48 UTC

Update Date

2021-09-26 22:58:43 UTC

HMDB ID

HMDB0248439

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anilofos

Description

Anilofos belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review very few articles have been published on Anilofos. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anilofos is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anilofos 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

HMDB0248439
     RDKit          3D
Anilofos
 40 40  0  0  0  0  0  0  0  0999 V2000
    5.1336   -1.4399    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -0.0744    1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    0.5117    0.5405 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9063    1.6867    1.6522 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    1.3684   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    1.9559   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -0.9908    0.1548 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.2395    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.2350   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -2.4619   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.7711   -0.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756    0.6217    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    1.4532   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    2.7930   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    3.2590    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    4.9700    0.5371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    2.4511    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    1.0991    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -1.6583   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -2.3467   -1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -2.7214    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.0140    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -1.7505    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   -1.7134    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5652    1.8143    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    1.3883   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    3.0303   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    0.6009   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    0.2387    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    1.0341   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    3.4762   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    2.8673    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    0.4726    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -1.0767   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -1.6582   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -2.6575   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -3.2347   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -2.3511    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -3.5258    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -3.1715    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 19 21  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
M  END


  Mrv1572004191602192D          

 21 21  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   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
    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248439

> <DATABASE_NAME>
hmdb

> <SMILES>
COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3

> <INCHI_KEY>
NXQDBZGWYSEGFL-UHFFFAOYSA-N

> <FORMULA>
C13H19ClNO3PS2

> <MOLECULAR_WEIGHT>
367.84

> <EXACT_MASS>
367.0232505

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.5751660033603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulfanyl)phosphonothioate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.6007224739999995

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.390329433407853

> <JCHEM_PKA_STRONGEST_BASIC>
-5.812019718888192

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
93.98299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anilofos

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248439
     RDKit          3D
Anilofos
 40 40  0  0  0  0  0  0  0  0999 V2000
    5.1336   -1.4399    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -0.0744    1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    0.5117    0.5405 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9063    1.6867    1.6522 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    1.3684   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    1.9559   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -0.9908    0.1548 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.2395    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.2350   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -2.4619   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.7711   -0.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756    0.6217    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    1.4532   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    2.7930   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    3.2590    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    4.9700    0.5371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    2.4511    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    1.0991    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -1.6583   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -2.3467   -1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -2.7214    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.0140    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -1.7505    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   -1.7134    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5652    1.8143    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    1.3883   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    3.0303   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    0.6009   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    0.2387    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    1.0341   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    3.4762   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    2.8673    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    0.4726    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -1.0767   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -1.6582   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -2.6575   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -3.2347   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -2.3511    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -3.5258    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -3.1715    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 19 21  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   6.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.358   2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.438   5.184   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.898   2.516   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0       6.668   3.850   0.000  0.00  0.00           P+0
HETATM   20  S   UNK     0       8.002   3.080   0.000  0.00  0.00           S+0
HETATM   21  S   UNK     0       5.335   4.620   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   13   21                                                       
CONECT   10    1    2   15                                                  
CONECT   11    5    6   14                                                  
CONECT   12    7    8   15                                                  
CONECT   13    9   15   16                                                  
CONECT   14   11                                                            
CONECT   15   10   12   13                                                  
CONECT   16   13                                                            
CONECT   17    3   19                                                       
CONECT   18    4   19                                                       
CONECT   19   17   18   20   21                                             
CONECT   20   19                                                            
CONECT   21    9   19                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0248439
HETATM    1  C1  UNL     1       5.134  -1.440   1.068  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.979  -0.074   1.241  1.00  0.00           O  
HETATM    3  P1  UNL     1       3.567   0.512   0.540  1.00  0.00           P  
HETATM    4  S1  UNL     1       2.906   1.687   1.652  1.00  0.00           S  
HETATM    5  O2  UNL     1       4.005   1.368  -0.851  1.00  0.00           O  
HETATM    6  C2  UNL     1       5.274   1.956  -0.711  1.00  0.00           C  
HETATM    7  S2  UNL     1       2.161  -0.991   0.155  1.00  0.00           S  
HETATM    8  C3  UNL     1       0.518  -0.240   0.122  1.00  0.00           C  
HETATM    9  C4  UNL     1      -0.549  -1.235  -0.140  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.330  -2.462  -0.317  1.00  0.00           O  
HETATM   11  N1  UNL     1      -1.892  -0.771  -0.194  1.00  0.00           N  
HETATM   12  C5  UNL     1      -2.176   0.622   0.001  1.00  0.00           C  
HETATM   13  C6  UNL     1      -2.269   1.453  -1.092  1.00  0.00           C  
HETATM   14  C7  UNL     1      -2.540   2.793  -0.925  1.00  0.00           C  
HETATM   15  C8  UNL     1      -2.710   3.259   0.364  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -3.053   4.970   0.537  1.00  0.00          CL  
HETATM   17  C9  UNL     1      -2.622   2.451   1.472  1.00  0.00           C  
HETATM   18  C10 UNL     1      -2.348   1.099   1.284  1.00  0.00           C  
HETATM   19  C11 UNL     1      -3.011  -1.658  -0.441  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.927  -2.347  -1.781  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.151  -2.721   0.622  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.366  -2.014   1.644  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.175  -1.751   0.009  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.107  -1.713   1.525  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.565   1.814   0.367  1.00  0.00           H  
HETATM   26  H5  UNL     1       6.031   1.388  -1.319  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.273   3.030  -0.940  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.461   0.601  -0.628  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.273   0.239   1.096  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.126   1.034  -2.077  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.619   3.476  -1.784  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.765   2.867   2.470  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.280   0.473   2.144  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.951  -1.077  -0.437  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.514  -1.658  -2.541  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.969  -2.657  -2.046  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.287  -3.235  -1.657  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.730  -2.351   1.501  1.00  0.00           H  
HETATM   39  H18 UNL     1      -3.796  -3.526   0.169  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.183  -3.172   0.917  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4    5    7
CONECT    5    6
CONECT    6   25   26   27
CONECT    7    8
CONECT    8    9   28   29
CONECT    9   10   10   11
CONECT   11   12   19
CONECT   12   13   13   18
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   16   17
CONECT   17   18   18   32
CONECT   18   33
CONECT   19   20   21   34
CONECT   20   35   36   37
CONECT   21   38   39   40
END

HMDB0248439
     RDKit          3D
Anilofos
 40 40  0  0  0  0  0  0  0  0999 V2000
    5.1336   -1.4399    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -0.0744    1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    0.5117    0.5405 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9063    1.6867    1.6522 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    1.3684   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    1.9559   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -0.9908    0.1548 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.2395    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.2350   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -2.4619   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.7711   -0.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756    0.6217    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    1.4532   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    2.7930   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    3.2590    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    4.9700    0.5371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    2.4511    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    1.0991    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -1.6583   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -2.3467   -1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -2.7214    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.0140    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -1.7505    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   -1.7134    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5652    1.8143    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    1.3883   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    3.0303   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    0.6009   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    0.2387    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    1.0341   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    3.4762   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    2.8673    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    0.4726    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -1.0767   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -1.6582   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -2.6575   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -3.2347   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -2.3511    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -3.5258    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -3.1715    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 19 21  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S-4-Chloro-n'-isopropylcarbaniloylmethyl-O-O-dimethylphosphorodithioate)	HMDB
O,O-Dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulfanyl)phosphonothioic acid	HMDB
O,O-Dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulphanyl)phosphonothioate	HMDB
O,O-Dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulphanyl)phosphonothioic acid	HMDB
Anilofos	MeSH

Chemical Formula

C₁₃H₁₉ClNO₃PS₂

Average Molecular Weight

367.84

Monoisotopic Molecular Weight

367.0232505

IUPAC Name

O,O-dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulfanyl)phosphonothioate

Traditional Name

anilofos

CAS Registry Number

Not Available

SMILES

COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3

InChI Key

NXQDBZGWYSEGFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
Chlorobenzene
Halobenzene
Aryl halide
Dithiophosphate o-ester
Aryl chloride
Dithiophosphate s-ester
Organic dithiophosphate
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organothiophosphorus compound
Sulfenyl compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organopnictogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

anilide (CHEBI:81728 )
Organophosphorus herbicides (C18394 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.16	ALOGPS
logP	3.6	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.39	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.98 m³·mol⁻¹	ChemAxon
Polarizability	35.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.769	30932474
DeepCCS	[M-H]-	174.411	30932474
DeepCCS	[M-2H]-	207.297	30932474
DeepCCS	[M+Na]+	182.862	30932474
AllCCS	[M+H]+	174.3	32859911
AllCCS	[M+H-H2O]+	172.2	32859911
AllCCS	[M+NH4]+	176.3	32859911
AllCCS	[M+Na]+	176.9	32859911
AllCCS	[M-H]-	171.4	32859911
AllCCS	[M+Na-2H]-	171.8	32859911
AllCCS	[M+HCOO]-	172.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anilofos	COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1	3500.3	Standard polar	33892256
Anilofos	COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1	2421.6	Standard non polar	33892256
Anilofos	COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1	2492.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Anilofos GC-MS (Non-derivatized) - 70eV, Positive	splash10-01dm-1901000000-1ef78a41c429bced3043	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anilofos GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anilofos 10V, Positive-QTOF	splash10-000l-0249000000-58da570d79ef81c12c81	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anilofos 20V, Positive-QTOF	splash10-02ft-0924000000-6023c3927aced0c007f6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anilofos 40V, Positive-QTOF	splash10-02ml-1920000000-e7759a8d2169fb4863b1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anilofos 10V, Negative-QTOF	splash10-014i-0409000000-85c89b5cfc83d4158a8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anilofos 20V, Negative-QTOF	splash10-014i-0419000000-7cf50c1ca6f5e5fc02c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anilofos 40V, Negative-QTOF	splash10-0udi-0439000000-041925783428d1898a5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anilofos 10V, Positive-QTOF	splash10-014i-0309000000-41905b5625045da90fc6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anilofos 20V, Positive-QTOF	splash10-00di-0900000000-f37d6724fa14a66f19ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anilofos 40V, Positive-QTOF	splash10-00di-2900000000-084a569d3e663323899a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anilofos 10V, Negative-QTOF	splash10-00di-0901000000-6da9ea569032f8992d0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anilofos 20V, Negative-QTOF	splash10-00di-2900000000-b191798eb6b0ebc93faa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anilofos 40V, Negative-QTOF	splash10-0002-9200000000-62bdd8b2f2dc8853bb0f	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

82790

KEGG Compound ID

C18394

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91687

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 Anilofos (HMDB0248439)

MOL for HMDB0248439 (Anilofos)

3D MOL for HMDB0248439 (Anilofos)

3D SDF for HMDB0248439 (Anilofos)

3D-SDF for HMDB0248439 (Anilofos)

PDB for HMDB0248439 (Anilofos)

3D PDB for HMDB0248439 (Anilofos)

SMILES for HMDB0248439 (Anilofos)

INCHI for HMDB0248439 (Anilofos)

Structure for HMDB0248439 (Anilofos)

3D Structure for HMDB0248439 (Anilofos)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra