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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:46:59 UTC

Update Date

2021-09-26 23:04:29 UTC

HMDB ID

HMDB0252102

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Etimizol

Description

Etimizol, also known as aethimizole or ethylnorantifeine, belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. Based on a literature review very few articles have been published on Etimizol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Etimizol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Etimizol 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

HMDB0252102
     RDKit          3D
Etimizol
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.9577    1.0526    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    1.8106    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    1.4550    1.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    2.0288    1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.3777    1.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.3568    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -0.5486    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -0.5830    1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.4168   -0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -2.2808   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.4181    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -0.4429   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -1.6957   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    0.0650   -1.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -0.7411   -2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    1.3906    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    1.1409    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -0.0325    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    2.9136    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    1.5524   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    2.8778    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.4832   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -3.2024   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -2.4545    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -1.7933   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    1.1002   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -0.6385   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -0.4223   -3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -1.8045   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END


  Mrv1652309112111472D          

 15 15  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252102

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C=NC(C(=O)NC)=C1C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O2/c1-4-13-5-12-6(8(14)10-2)7(13)9(15)11-3/h5H,4H2,1-3H3,(H,10,14)(H,11,15)

> <INCHI_KEY>
RYRFAMRQBZNEPX-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O2

> <MOLECULAR_WEIGHT>
210.237

> <EXACT_MASS>
210.111675707

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.774948615076813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-N4,N5-dimethyl-1H-imidazole-4,5-dicarboxamide

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.1102560173333331

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.1322760899617

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.299097241533072

> <JCHEM_PKA_STRONGEST_BASIC>
2.0572193631787297

> <JCHEM_POLAR_SURFACE_AREA>
76.02

> <JCHEM_REFRACTIVITY>
56.1138

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-N4,N5-dimethylimidazole-4,5-dicarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252102
     RDKit          3D
Etimizol
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.9577    1.0526    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    1.8106    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    1.4550    1.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    2.0288    1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.3777    1.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.3568    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -0.5486    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -0.5830    1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.4168   -0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -2.2808   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.4181    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -0.4429   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -1.6957   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    0.0650   -1.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -0.7411   -2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    1.3906    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    1.1409    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -0.0325    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    2.9136    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    1.5524   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    2.8778    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.4832   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -3.2024   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -2.4545    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -1.7933   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    1.1002   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -0.6385   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -0.4223   -3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -1.8045   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.795   0.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.260   1.096   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -2.147  -1.375   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.052  -2.621   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0252102
HETATM    1  C1  UNL     1      -2.958   1.053   1.650  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.980   1.811   0.771  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.619   1.455   1.083  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.209   2.029   1.984  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.371   1.378   1.969  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.321   0.357   1.046  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.430  -0.549   0.786  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.408  -0.583   1.602  1.00  0.00           O  
HETATM    9  N3  UNL     1       2.519  -1.417  -0.327  1.00  0.00           N  
HETATM   10  C6  UNL     1       3.701  -2.281  -0.437  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.077   0.418   0.504  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.479  -0.443  -0.542  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.607  -1.696  -0.394  1.00  0.00           O  
HETATM   14  N4  UNL     1      -0.911   0.065  -1.795  1.00  0.00           N  
HETATM   15  C9  UNL     1      -1.473  -0.741  -2.850  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.008   1.391   2.680  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.975   1.141   1.183  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.728  -0.032   1.666  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.157   2.914   0.856  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.252   1.552  -0.260  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.094   2.878   2.584  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.846  -1.483  -1.088  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.416  -3.202  -0.935  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.071  -2.455   0.616  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.514  -1.793  -0.977  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.793   1.100  -1.969  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.577  -0.639  -2.909  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.050  -0.422  -3.839  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.223  -1.805  -2.659  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   11
CONECT    4    5    5   21
CONECT    5    6
CONECT    6    7   11   11
CONECT    7    8    8    9
CONECT    9   10   22
CONECT   10   23   24   25
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   26
CONECT   15   27   28   29
END

HMDB0252102
     RDKit          3D
Etimizol
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.9577    1.0526    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    1.8106    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    1.4550    1.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    2.0288    1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.3777    1.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.3568    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -0.5486    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -0.5830    1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.4168   -0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -2.2808   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.4181    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -0.4429   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -1.6957   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    0.0650   -1.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -0.7411   -2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    1.3906    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    1.1409    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -0.0325    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    2.9136    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    1.5524   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    2.8778    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.4832   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -3.2024   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -2.4545    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -1.7933   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    1.1002   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -0.6385   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -0.4223   -3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -1.8045   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Aethimizole	MeSH
Ethimizol	MeSH
Ethimizole	MeSH
Ethylnorantifeine	MeSH
Ethymisole	MeSH
Ethymizol	MeSH

Chemical Formula

C₉H₁₄N₄O₂

Average Molecular Weight

210.237

Monoisotopic Molecular Weight

210.111675707

IUPAC Name

1-ethyl-N4,N5-dimethyl-1H-imidazole-4,5-dicarboxamide

Traditional Name

1-ethyl-N4,N5-dimethylimidazole-4,5-dicarboxamide

CAS Registry Number

Not Available

SMILES

CCN1C=NC(C(=O)NC)=C1C(=O)NC

InChI Identifier

InChI=1S/C9H14N4O2/c1-4-13-5-12-6(8(14)10-2)7(13)9(15)11-3/h5H,4H2,1-3H3,(H,10,14)(H,11,15)

InChI Key

RYRFAMRQBZNEPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

2-heteroaryl carboxamides

Alternative Parents

Substituents

2-heteroaryl carboxamide
Imidazole-4-carbonyl group
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	-0.77	ALOGPS
logP	-1.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	2.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.02 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.11 m³·mol⁻¹	ChemAxon
Polarizability	21.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	143.588	30932474
DeepCCS	[M-H]-	141.216	30932474
DeepCCS	[M-2H]-	175.529	30932474
DeepCCS	[M+Na]+	150.411	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	143.4	32859911
AllCCS	[M+NH4]+	150.8	32859911
AllCCS	[M+Na]+	151.8	32859911
AllCCS	[M-H]-	147.4	32859911
AllCCS	[M+Na-2H]-	148.1	32859911
AllCCS	[M+HCOO]-	149.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etimizol	CCN1C=NC(C(=O)NC)=C1C(=O)NC	2520.1	Standard polar	33892256
Etimizol	CCN1C=NC(C(=O)NC)=C1C(=O)NC	1888.3	Standard non polar	33892256
Etimizol	CCN1C=NC(C(=O)NC)=C1C(=O)NC	1799.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Etimizol,1TMS,isomer #1	CCN1C=NC(C(=O)N(C)[Si](C)(C)C)=C1C(=O)NC	1903.1	Semi standard non polar	33892256
Etimizol,1TMS,isomer #1	CCN1C=NC(C(=O)N(C)[Si](C)(C)C)=C1C(=O)NC	2033.6	Standard non polar	33892256
Etimizol,1TMS,isomer #1	CCN1C=NC(C(=O)N(C)[Si](C)(C)C)=C1C(=O)NC	2857.1	Standard polar	33892256
Etimizol,1TMS,isomer #2	CCN1C=NC(C(=O)NC)=C1C(=O)N(C)[Si](C)(C)C	1927.8	Semi standard non polar	33892256
Etimizol,1TMS,isomer #2	CCN1C=NC(C(=O)NC)=C1C(=O)N(C)[Si](C)(C)C	2099.9	Standard non polar	33892256
Etimizol,1TMS,isomer #2	CCN1C=NC(C(=O)NC)=C1C(=O)N(C)[Si](C)(C)C	3014.0	Standard polar	33892256
Etimizol,2TMS,isomer #1	CCN1C=NC(C(=O)N(C)[Si](C)(C)C)=C1C(=O)N(C)[Si](C)(C)C	1988.1	Semi standard non polar	33892256
Etimizol,2TMS,isomer #1	CCN1C=NC(C(=O)N(C)[Si](C)(C)C)=C1C(=O)N(C)[Si](C)(C)C	2213.4	Standard non polar	33892256
Etimizol,2TMS,isomer #1	CCN1C=NC(C(=O)N(C)[Si](C)(C)C)=C1C(=O)N(C)[Si](C)(C)C	2461.8	Standard polar	33892256
Etimizol,1TBDMS,isomer #1	CCN1C=NC(C(=O)N(C)[Si](C)(C)C(C)(C)C)=C1C(=O)NC	2139.1	Semi standard non polar	33892256
Etimizol,1TBDMS,isomer #1	CCN1C=NC(C(=O)N(C)[Si](C)(C)C(C)(C)C)=C1C(=O)NC	2217.8	Standard non polar	33892256
Etimizol,1TBDMS,isomer #1	CCN1C=NC(C(=O)N(C)[Si](C)(C)C(C)(C)C)=C1C(=O)NC	2938.2	Standard polar	33892256
Etimizol,1TBDMS,isomer #2	CCN1C=NC(C(=O)NC)=C1C(=O)N(C)[Si](C)(C)C(C)(C)C	2155.3	Semi standard non polar	33892256
Etimizol,1TBDMS,isomer #2	CCN1C=NC(C(=O)NC)=C1C(=O)N(C)[Si](C)(C)C(C)(C)C	2226.8	Standard non polar	33892256
Etimizol,1TBDMS,isomer #2	CCN1C=NC(C(=O)NC)=C1C(=O)N(C)[Si](C)(C)C(C)(C)C	3099.6	Standard polar	33892256
Etimizol,2TBDMS,isomer #1	CCN1C=NC(C(=O)N(C)[Si](C)(C)C(C)(C)C)=C1C(=O)N(C)[Si](C)(C)C(C)(C)C	2425.7	Semi standard non polar	33892256
Etimizol,2TBDMS,isomer #1	CCN1C=NC(C(=O)N(C)[Si](C)(C)C(C)(C)C)=C1C(=O)N(C)[Si](C)(C)C(C)(C)C	2554.1	Standard non polar	33892256
Etimizol,2TBDMS,isomer #1	CCN1C=NC(C(=O)N(C)[Si](C)(C)C(C)(C)C)=C1C(=O)N(C)[Si](C)(C)C(C)(C)C	2676.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Etimizol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-2900000000-83c733c6e362c366a5db	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etimizol 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 - Etimizol 10V, Positive-QTOF	splash10-03di-0390000000-1fb8c3e40f314d2fb5a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etimizol 20V, Positive-QTOF	splash10-0fdk-5920000000-bd861270ebc427044836	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etimizol 40V, Positive-QTOF	splash10-006t-9800000000-bf858084a18ba218b39e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etimizol 10V, Negative-QTOF	splash10-0a4i-1190000000-25c81f6f24bda1300fe8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etimizol 20V, Negative-QTOF	splash10-00dm-8900000000-b06ac5e714642d04cd1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etimizol 40V, Negative-QTOF	splash10-006x-9500000000-d52eb6b236a44d31ce77	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

5934

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6168

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 Etimizol (HMDB0252102)

MOL for HMDB0252102 (Etimizol)

3D MOL for HMDB0252102 (Etimizol)

3D SDF for HMDB0252102 (Etimizol)

3D-SDF for HMDB0252102 (Etimizol)

PDB for HMDB0252102 (Etimizol)

3D PDB for HMDB0252102 (Etimizol)

SMILES for HMDB0252102 (Etimizol)

INCHI for HMDB0252102 (Etimizol)

Structure for HMDB0252102 (Etimizol)

3D Structure for HMDB0252102 (Etimizol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra