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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:04:43 UTC

Update Date

2021-09-26 23:01:21 UTC

HMDB ID

HMDB0250105

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chlormidazole

Description

Chlormidazole belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Chlormidazole is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlormidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlormidazole 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

HMDB0250105
     RDKit          3D
Chlormidazole
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.6163    2.9468    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    1.6377    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943    1.1907    1.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -0.0289    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -0.9288    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -2.1331   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -2.4198   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -1.5487   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -0.3548   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    0.6946   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.7838   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    0.2717   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.1325    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.6859    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -0.6310    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -1.2696    1.5608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -1.4762    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -1.0407   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    2.8615    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    3.2825    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.7273    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -0.7283    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -2.8428    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663   -3.3577   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -1.8004   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141    1.8628   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    0.2754   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    2.1704    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595    1.3274    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -2.5290   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -1.7612   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 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
 10  2  1  0
 18 12  1  0
  9  4  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 17 30  1  0
 18 31  1  0
M  END

  Mrv1572004221605082D          

 18 20  0  0  0  0            999 V2000
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    3.6611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  1  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  2  0  0  0  0
 15  5  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250105

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=CC=CC=C2N1CC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3

> <INCHI_KEY>
WNAQOLSMVPFGTE-UHFFFAOYSA-N

> <FORMULA>
C15H13ClN2

> <MOLECULAR_WEIGHT>
256.73

> <EXACT_MASS>
256.0767261

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.46221932762352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-chlorophenyl)methyl]-2-methyl-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.934762589

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.132835839726233

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
73.7233

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlormidazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250105
     RDKit          3D
Chlormidazole
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.6163    2.9468    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    1.6377    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943    1.1907    1.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -0.0289    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -0.9288    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -2.1331   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -2.4198   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -1.5487   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -0.3548   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    0.6946   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.7838   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    0.2717   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.1325    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.6859    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -0.6310    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -1.2696    1.5608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -1.4762    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -1.0407   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    2.8615    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    3.2825    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.7273    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -0.7283    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -2.8428    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663   -3.3577   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -1.8004   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141    1.8628   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    0.2754   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    2.1704    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595    1.3274    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -2.5290   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -1.7612   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 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
 10  2  1  0
 18 12  1  0
  9  4  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 17 30  1  0
 18 31  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.333   7.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.887   4.729   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.839   7.658   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.393   5.049   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.143   5.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.869   6.514   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -4.376   6.834   0.000  0.00  0.00          Cl+0
HETATM   17  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
CONECT    1   11                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   14                                                       
CONECT    5    3   15                                                       
CONECT    6    8   12                                                       
CONECT    7    9   12                                                       
CONECT    8    6   13                                                       
CONECT    9    7   13                                                       
CONECT   10   12   18                                                       
CONECT   11    1   17   18                                                  
CONECT   12    6    7   10                                                  
CONECT   13    8    9   16                                                  
CONECT   14    4   15   17                                                  
CONECT   15    5   14   18                                                  
CONECT   16   13                                                            
CONECT   17   11   14                                                       
CONECT   18   10   11   15                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0250105
HETATM    1  C1  UNL     1      -0.616   2.947   0.829  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.241   1.638   0.494  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.394   1.191   1.020  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.625  -0.029   0.468  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.646  -0.929   0.638  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.691  -2.133  -0.035  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.663  -2.420  -0.904  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.618  -1.549  -1.107  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.610  -0.355  -0.414  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.770   0.695  -0.376  1.00  0.00           N  
HETATM   11  C9  UNL     1       0.444   0.784  -1.143  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.644   0.272  -0.485  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.407   1.132   0.310  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.545   0.686   0.944  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.941  -0.631   0.795  1.00  0.00           C  
HETATM   16 CL1  UNL     1       5.361  -1.270   1.561  1.00  0.00          CL  
HETATM   17  C14 UNL     1       3.188  -1.476   0.012  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.033  -1.041  -0.637  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.113   2.862   1.798  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.069   3.283   0.009  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.398   3.727   0.907  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.471  -0.728   1.317  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.478  -2.843   0.087  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.666  -3.358  -1.449  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.811  -1.800  -1.808  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.614   1.863  -1.391  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.281   0.275  -2.109  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.147   2.170   0.462  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.159   1.327   1.568  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.482  -2.529  -0.123  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.496  -1.761  -1.235  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   10
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10
CONECT   10   11
CONECT   11   12   26   27
CONECT   12   13   13   18
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16   17
CONECT   17   18   18   30
CONECT   18   31
END

HMDB0250105
     RDKit          3D
Chlormidazole
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.6163    2.9468    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    1.6377    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943    1.1907    1.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -0.0289    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -0.9288    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -2.1331   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -2.4198   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -1.5487   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -0.3548   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    0.6946   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.7838   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    0.2717   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.1325    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.6859    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -0.6310    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -1.2696    1.5608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -1.4762    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -1.0407   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    2.8615    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    3.2825    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.7273    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -0.7283    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -2.8428    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663   -3.3577   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -1.8004   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141    1.8628   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    0.2754   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    2.1704    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595    1.3274    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -2.5290   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -1.7612   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 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
 10  2  1  0
 18 12  1  0
  9  4  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 17 30  1  0
 18 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chlormidazole	MeSH
Mycopolycid	MeSH

Chemical Formula

C₁₅H₁₃ClN₂

Average Molecular Weight

256.73

Monoisotopic Molecular Weight

256.0767261

IUPAC Name

1-[(4-chlorophenyl)methyl]-2-methyl-1H-1,3-benzodiazole

Traditional Name

chlormidazole

CAS Registry Number

Not Available

SMILES

CC1=NC2=CC=CC=C2N1CC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3

InChI Key

WNAQOLSMVPFGTE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
N-substituted imidazole
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Azacycle
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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 (HMDB: HMDB0250105)

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	4.34	ALOGPS
logP	3.93	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	6.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.72 m³·mol⁻¹	ChemAxon
Polarizability	27.46 Å³	ChemAxon
Number of Rings	3	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]+	155.3	30932474
DeepCCS	[M-H]-	152.905	30932474
DeepCCS	[M-2H]-	185.823	30932474
DeepCCS	[M+Na]+	161.282	30932474
AllCCS	[M+H]+	156.7	32859911
AllCCS	[M+H-H2O]+	152.9	32859911
AllCCS	[M+NH4]+	160.3	32859911
AllCCS	[M+Na]+	161.3	32859911
AllCCS	[M-H]-	159.5	32859911
AllCCS	[M+Na-2H]-	158.8	32859911
AllCCS	[M+HCOO]-	158.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlormidazole	CC1=NC2=CC=CC=C2N1CC1=CC=C(Cl)C=C1	3301.8	Standard polar	33892256
Chlormidazole	CC1=NC2=CC=CC=C2N1CC1=CC=C(Cl)C=C1	2236.6	Standard non polar	33892256
Chlormidazole	CC1=NC2=CC=CC=C2N1CC1=CC=C(Cl)C=C1	2307.8	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 - Chlormidazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5930000000-42774575231a571e2701	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlormidazole 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chlormidazole , positive-QTOF	splash10-004i-4900100000-e7f98a14c7bc0c2de758	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlormidazole 10V, Positive-QTOF	splash10-0a4i-0090000000-addcff190824b23136ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlormidazole 20V, Positive-QTOF	splash10-0a4i-0090000000-9fe2f1019e564b4eb26b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlormidazole 40V, Positive-QTOF	splash10-00lr-4950000000-1c0d26c316e9b5b01435	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlormidazole 10V, Negative-QTOF	splash10-0a4i-0090000000-96ee614ab66f513a008c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlormidazole 20V, Negative-QTOF	splash10-0a4i-0190000000-a32553447ed46888d19f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlormidazole 40V, Negative-QTOF	splash10-004i-1940000000-77fed9b0463e49a22a86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlormidazole 10V, Positive-QTOF	splash10-0a4i-0090000000-7c1c39ed2efd53522082	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlormidazole 20V, Positive-QTOF	splash10-0560-0940000000-4ce1876ddae9608001e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlormidazole 40V, Positive-QTOF	splash10-004i-2920000000-dc59a56be6264ae4ff6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlormidazole 10V, Negative-QTOF	splash10-0a4i-0090000000-7327e9e97be50ca8b374	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlormidazole 20V, Negative-QTOF	splash10-0a4i-0090000000-7327e9e97be50ca8b374	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlormidazole 40V, Negative-QTOF	splash10-004i-0920000000-993542eac1d918be04cd	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

DB13611

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chlormidazole

METLIN ID

Not Available

PubChem Compound

71821

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 Chlormidazole (HMDB0250105)

MOL for HMDB0250105 (Chlormidazole)

3D MOL for HMDB0250105 (Chlormidazole)

3D SDF for HMDB0250105 (Chlormidazole)

3D-SDF for HMDB0250105 (Chlormidazole)

PDB for HMDB0250105 (Chlormidazole)

3D PDB for HMDB0250105 (Chlormidazole)

SMILES for HMDB0250105 (Chlormidazole)

INCHI for HMDB0250105 (Chlormidazole)

Structure for HMDB0250105 (Chlormidazole)

3D Structure for HMDB0250105 (Chlormidazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra