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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:12:23 UTC

Update Date

2021-09-26 23:15:33 UTC

HMDB ID

HMDB0258569

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulconazole

Description

Sulconazole belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review a significant number of articles have been published on Sulconazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulconazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulconazole 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

HMDB0258569
     RDKit          3D
Sulconazole
 39 41  0  0  0  0  0  0  0  0999 V2000
    5.2254   -2.9662   -2.0602 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -1.6727   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852   -0.4602   -1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.5146   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    0.3242   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    1.4367    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    1.5283    0.3104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    0.3151    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -1.0482    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -1.2094   -0.9316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -1.1602   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -1.3701   -3.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -1.5422   -2.8120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -1.4470   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    0.8682    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.0882    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    0.6332    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973    1.9683    1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649    2.6814    2.2179 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    2.7886    1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    2.2116    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    3.2185    1.4527 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.8756    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -1.8356   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.3216   -2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    1.4740   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.3755    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    2.3736    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    0.1711    2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.4622    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -1.7093    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -0.9880   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.3960   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.5690   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -0.9738    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821    0.0228    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    3.8499    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -1.0560    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -2.7805    0.4536 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
 14 10  1  0
 21 15  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 23 38  1  0
 24 39  1  0
M  END


  Mrv1533004241522482D          

 24 26  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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   -2.8875    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
    0.0000   -1.6500    0.0000 S   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
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    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
    0.0000    0.0000    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
    0.7145    1.2375    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258569

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2

> <INCHI_KEY>
AFNXATANNDIXLG-UHFFFAOYSA-N

> <FORMULA>
C18H15Cl3N2S

> <MOLECULAR_WEIGHT>
397.74

> <EXACT_MASS>
396.0021528

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
39.57418905495578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
6.062066127666665

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.778654380309159

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
104.36659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulconazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258569
     RDKit          3D
Sulconazole
 39 41  0  0  0  0  0  0  0  0999 V2000
    5.2254   -2.9662   -2.0602 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -1.6727   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852   -0.4602   -1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.5146   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    0.3242   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    1.4367    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    1.5283    0.3104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    0.3151    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -1.0482    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -1.2094   -0.9316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -1.1602   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -1.3701   -3.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -1.5422   -2.8120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -1.4470   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    0.8682    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.0882    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    0.6332    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973    1.9683    1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649    2.6814    2.2179 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    2.7886    1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    2.2116    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    3.2185    1.4527 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.8756    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -1.8356   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.3216   -2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    1.4740   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.3755    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    2.3736    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    0.1711    2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.4622    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -1.7093    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -0.9880   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.3960   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.5690   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -0.9738    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821    0.0228    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    3.8499    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -1.0560    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -2.7805    0.4536 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
 14 10  1  0
 21 15  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 23 38  1  0
 24 39  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       0.000  -3.080   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.897  -6.990   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.421  -5.525   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0      -5.335  -7.700   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    9   17   21                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   17                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0258569
HETATM    1 CL1  UNL     1       5.225  -2.966  -2.060  1.00  0.00          CL  
HETATM    2  C1  UNL     1       4.329  -1.673  -1.340  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.085  -0.460  -1.947  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.368   0.515  -1.308  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.850   0.324  -0.010  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.119   1.437   0.640  1.00  0.00           C  
HETATM    7  S1  UNL     1       0.400   1.528   0.310  1.00  0.00           S  
HETATM    8  C6  UNL     1      -0.686   0.315   1.014  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.616  -1.048   0.457  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.889  -1.209  -0.932  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.009  -1.160  -1.978  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.691  -1.370  -3.153  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.958  -1.542  -2.812  1.00  0.00           N  
HETATM   14  C10 UNL     1      -2.086  -1.447  -1.470  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.022   0.868   1.293  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.132   0.088   1.348  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.393   0.633   1.634  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.497   1.968   1.859  1.00  0.00           C  
HETATM   19 CL2  UNL     1      -6.065   2.681   2.218  1.00  0.00          CL  
HETATM   20  C15 UNL     1      -3.385   2.789   1.810  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.139   2.212   1.522  1.00  0.00           C  
HETATM   22 CL3  UNL     1      -0.709   3.218   1.453  1.00  0.00          CL  
HETATM   23  C17 UNL     1       3.101  -0.876   0.571  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.814  -1.836  -0.072  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.488  -0.322  -2.949  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.172   1.474  -1.785  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.381   1.375   1.735  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.674   2.374   0.304  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.268   0.171   2.111  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.410  -1.462   0.665  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.341  -1.709   1.019  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.025  -0.988  -1.849  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.308  -1.396  -4.157  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.075  -1.569  -1.026  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.130  -0.974   1.198  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.282   0.023   1.679  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.459   3.850   1.987  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.717  -1.056   1.567  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.979  -2.780   0.454  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   24
CONECT    3    4   25
CONECT    4    5    5   26
CONECT    5    6   23
CONECT    6    7   27   28
CONECT    7    8
CONECT    8    9   15   29
CONECT    9   10   30   31
CONECT   10   11   14
CONECT   11   12   12   32
CONECT   12   13   33
CONECT   13   14   14
CONECT   14   34
CONECT   15   16   16   21
CONECT   16   17   35
CONECT   17   18   18   36
CONECT   18   19   20
CONECT   20   21   21   37
CONECT   21   22
CONECT   23   24   24   38
CONECT   24   39
END

HMDB0258569
     RDKit          3D
Sulconazole
 39 41  0  0  0  0  0  0  0  0999 V2000
    5.2254   -2.9662   -2.0602 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -1.6727   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852   -0.4602   -1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.5146   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    0.3242   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    1.4367    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    1.5283    0.3104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    0.3151    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -1.0482    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -1.2094   -0.9316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -1.1602   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -1.3701   -3.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -1.5422   -2.8120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -1.4470   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    0.8682    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.0882    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    0.6332    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973    1.9683    1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649    2.6814    2.2179 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    2.7886    1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    2.2116    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    3.2185    1.4527 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.8756    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -1.8356   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.3216   -2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    1.4740   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.3755    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    2.3736    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    0.1711    2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.4622    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -1.7093    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -0.9880   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.3960   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.5690   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -0.9738    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821    0.0228    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    3.8499    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -1.0560    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -2.7805    0.4536 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
 14 10  1  0
 21 15  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 23 38  1  0
 24 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Exelderm	ChEMBL, MeSH
1-{2-[(4-chlorobenzyl)sulphanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole	Generator
1-(beta-(4''-Chlorobenzylthio)-2'4'-dichlorophenethyl)imidazole	MeSH
Myk	MeSH
Sulconazole mononitrate	MeSH
Sulconazole nitrate	MeSH
Sulconazole, mononitrate, (+-)-isomer	MeSH

Chemical Formula

C₁₈H₁₅Cl₃N₂S

Average Molecular Weight

397.74

Monoisotopic Molecular Weight

396.0021528

IUPAC Name

1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole

Traditional Name

sulconazole

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2

InChI Key

AFNXATANNDIXLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,3-dichlorobenzene
Aryl chloride
Aryl halide
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Azacycle
Organoheterocyclic compound
Dialkylthioether
Thioether
Sulfenyl compound
Organohalogen compound
Organopnictogen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organosulfur compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:77776 )
organic sulfide (CHEBI:77776 )
dichlorobenzene (CHEBI:77776 )
monochlorobenzenes (CHEBI:77776 )

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	5.72	ALOGPS
logP	6.06	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	6.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.37 m³·mol⁻¹	ChemAxon
Polarizability	39.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.119	30932474
DeepCCS	[M-H]-	187.49	30932474
DeepCCS	[M-2H]-	222.164	30932474
DeepCCS	[M+Na]+	198.455	30932474
AllCCS	[M+H]+	184.1	32859911
AllCCS	[M+H-H2O]+	181.4	32859911
AllCCS	[M+NH4]+	186.6	32859911
AllCCS	[M+Na]+	187.3	32859911
AllCCS	[M-H]-	170.7	32859911
AllCCS	[M+Na-2H]-	169.8	32859911
AllCCS	[M+HCOO]-	169.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulconazole	ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1	4177.8	Standard polar	33892256
Sulconazole	ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1	2967.5	Standard non polar	33892256
Sulconazole	ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1	3136.0	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 - Sulconazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-2691000000-898b6e02c53a85cf5dee	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulconazole 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 - Sulconazole 10V, Positive-QTOF	splash10-000b-0197000000-548a74dc6fed7258ec08	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulconazole 20V, Positive-QTOF	splash10-0609-3594000000-132e2e02fd35650d9788	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulconazole 40V, Positive-QTOF	splash10-014i-9830000000-fd326e19ffa4f9056543	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulconazole 10V, Negative-QTOF	splash10-0006-1249000000-447a892a3050ffb01687	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulconazole 20V, Negative-QTOF	splash10-014r-9171000000-53a61f033bfd0d440651	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulconazole 40V, Negative-QTOF	splash10-014l-9510000000-0a87a9400d8d3f7a0ab8	2017-07-26	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

DB06820

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5127

KEGG Compound ID

C08076

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulconazole

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

77776

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 Sulconazole (HMDB0258569)

MOL for HMDB0258569 (Sulconazole)

3D MOL for HMDB0258569 (Sulconazole)

3D SDF for HMDB0258569 (Sulconazole)

3D-SDF for HMDB0258569 (Sulconazole)

PDB for HMDB0258569 (Sulconazole)

3D PDB for HMDB0258569 (Sulconazole)

SMILES for HMDB0258569 (Sulconazole)

INCHI for HMDB0258569 (Sulconazole)

Structure for HMDB0258569 (Sulconazole)

3D Structure for HMDB0258569 (Sulconazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra