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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:25:51 UTC

Update Date

2021-09-26 22:59:33 UTC

HMDB ID

HMDB0248966

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thiobencarb

Description

Thiobencarb, also known as benthiocarb or bolero, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review very few articles have been published on Thiobencarb. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiobencarb is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiobencarb 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

HMDB0248966
     RDKit          3D
Thiobencarb
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.6196   -1.4858   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -1.3476    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405   -0.0621    0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.9861    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    1.8397    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    0.1639   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.3136   -0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.0510   -1.2876 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -0.4178   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -0.1412   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -1.1970   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -1.0280    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    0.2044    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1623    0.4373    1.5888 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    1.2749    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    1.0803   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -2.5411   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -1.3822   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   -0.8422   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -2.1749    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -1.5934    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    0.5509    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    1.6808    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    2.8979    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    1.8450    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.4857   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.5252   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -1.1632   -2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -2.1766   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.8764    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    2.2620    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    1.9325   -0.8716 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  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 16 32  1  0
M  END


  Mrv0541 02241205022D          

 16 16  0  0  0  0            999 V2000
   -1.5395   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.1730    0.0000 N   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
   -1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -5.7454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -4.3164    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  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248966

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

> <INCHI_KEY>
QHTQREMOGMZHJV-UHFFFAOYSA-N

> <FORMULA>
C12H16ClNOS

> <MOLECULAR_WEIGHT>
257.78

> <EXACT_MASS>
257.064112536

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.733991870118956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl{[(4-chlorophenyl)methyl]sulfanyl}formamide

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.7293401849999994

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
71.14240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saturno

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248966
     RDKit          3D
Thiobencarb
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.6196   -1.4858   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -1.3476    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405   -0.0621    0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.9861    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    1.8397    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    0.1639   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.3136   -0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.0510   -1.2876 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -0.4178   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -0.1412   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -1.1970   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -1.0280    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    0.2044    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1623    0.4373    1.5888 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    1.2749    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    1.0803   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -2.5411   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -1.3822   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   -0.8422   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -2.1749    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -1.5934    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    0.5509    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    1.6808    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    2.8979    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    1.8450    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.4857   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.5252   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -1.1632   -2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -2.1766   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.8764    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    2.2620    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    1.9325   -0.8716 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  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.874  -2.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.723   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.564  -4.056   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.874  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.976  -4.056   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.746  -2.723   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       1.746  -5.390   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       3.286  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.056  -6.724   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.596  -6.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.366  -8.057   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.596  -9.391   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       6.366 -10.725   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       4.056  -9.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.286  -8.057   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0248966
HETATM    1  C1  UNL     1      -3.620  -1.486  -0.593  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.570  -1.348   0.479  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.941  -0.062   0.513  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.480   0.986   1.317  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.490   1.840   0.593  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.778   0.164  -0.257  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.261   1.314  -0.189  1.00  0.00           O  
HETATM    8  S1  UNL     1      -0.030  -1.051  -1.288  1.00  0.00           S  
HETATM    9  C6  UNL     1       1.444  -0.418  -2.072  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.572  -0.141  -1.164  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.425  -1.197  -0.819  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.511  -1.028   0.011  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.788   0.204   0.530  1.00  0.00           C  
HETATM   14 CL1  UNL     1       6.162   0.437   1.589  1.00  0.00          CL  
HETATM   15  C11 UNL     1       3.980   1.275   0.222  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.882   1.080  -0.625  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.000  -2.541  -0.518  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.176  -1.382  -1.582  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.503  -0.842  -0.415  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.825  -2.175   0.297  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.006  -1.593   1.483  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.933   0.551   2.245  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.678   1.681   1.704  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.163   2.898   0.524  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.435   1.845   1.172  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.626   1.486  -0.446  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.246   0.525  -2.651  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.762  -1.163  -2.863  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.180  -2.177  -1.250  1.00  0.00           H  
HETATM   30  H14 UNL     1       5.134  -1.876   0.245  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.168   2.262   0.614  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.258   1.933  -0.872  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4    6
CONECT    4    5   22   23
CONECT    5   24   25   26
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   27   28
CONECT   10   11   11   16
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   15
CONECT   15   16   16   31
CONECT   16   32
END

HMDB0248966
     RDKit          3D
Thiobencarb
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.6196   -1.4858   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -1.3476    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405   -0.0621    0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.9861    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    1.8397    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    0.1639   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.3136   -0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.0510   -1.2876 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -0.4178   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -0.1412   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -1.1970   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -1.0280    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    0.2044    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1623    0.4373    1.5888 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    1.2749    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    1.0803   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -2.5411   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -1.3822   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   -0.8422   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -2.1749    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -1.5934    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    0.5509    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    1.6808    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    2.8979    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    1.8450    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.4857   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.5252   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -1.1632   -2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -2.1766   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.8764    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    2.2620    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    1.9325   -0.8716 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  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benthiocarb	Kegg
S-4-Chlorobenzyl diethylthiocarbamate	Kegg
S-4-Chlorobenzyl diethylthiocarbamic acid	Generator
Bolero	HMDB
S-(4-Chlorobenzyl)-N,N-diethylthiocarbamate	HMDB
Saturn (herbicide)	HMDB

Chemical Formula

C₁₂H₁₆ClNOS

Average Molecular Weight

257.78

Monoisotopic Molecular Weight

257.064112536

IUPAC Name

N,N-diethyl{[(4-chlorophenyl)methyl]sulfanyl}formamide

Traditional Name

saturno

CAS Registry Number

Not Available

SMILES

CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

InChI Key

QHTQREMOGMZHJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aryl chloride
Aryl halide
Carbonic acid derivative
Thiocarbamic acid derivative
Sulfenyl compound
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:35011 )
monothiocarbamic ester (CHEBI:35011 )
Thiocarbamate herbicides (C14428 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0248966)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.51	ALOGPS
logP	3.73	ChemAxon
logS	-4.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.14 m³·mol⁻¹	ChemAxon
Polarizability	27.73 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]+	152.925	30932474
DeepCCS	[M-H]-	150.567	30932474
DeepCCS	[M-2H]-	184.192	30932474
DeepCCS	[M+Na]+	159.113	30932474
AllCCS	[M+H]+	154.0	32859911
AllCCS	[M+H-H2O]+	150.5	32859911
AllCCS	[M+NH4]+	157.3	32859911
AllCCS	[M+Na]+	158.2	32859911
AllCCS	[M-H]-	156.7	32859911
AllCCS	[M+Na-2H]-	157.2	32859911
AllCCS	[M+HCOO]-	157.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.9679 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1639.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	396.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	225.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	144.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	767.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	839.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	970.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	449.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1460.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	434.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	279.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	125.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thiobencarb	CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1	2867.0	Standard polar	33892256
Thiobencarb	CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1	1998.9	Standard non polar	33892256
Thiobencarb	CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1	1973.2	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 - Thiobencarb GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5900000000-81289d65aaa8549be82e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiobencarb GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0umi-9610000000-4fa5cfbc3191b9689ee3	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thiobencarb 90V, Positive-QTOF	splash10-004i-4900000000-bacbe0e0151f60f635ea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thiobencarb 60V, Positive-QTOF	splash10-004i-0900000000-9f84f75c7e5eafa51368	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thiobencarb 75V, Positive-QTOF	splash10-004i-1900000000-56e31b14277b1ec9329b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobencarb 10V, Positive-QTOF	splash10-0a4i-0690000000-bd639c346be88331611b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobencarb 20V, Positive-QTOF	splash10-0pb9-2920000000-cd584e46a6e7a26b5146	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobencarb 40V, Positive-QTOF	splash10-004i-4900000000-c2243c5f9daf8e730427	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobencarb 10V, Negative-QTOF	splash10-0a4i-4390000000-44b62b9cafd140b5c624	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobencarb 20V, Negative-QTOF	splash10-0a6s-6910000000-c1ebf86114a6147d5ffa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobencarb 40V, Negative-QTOF	splash10-00di-9100000000-fd12ec3bb2ba1835d7c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobencarb 10V, Positive-QTOF	splash10-0zfr-0960000000-a02a3761edddfaf84331	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobencarb 20V, Positive-QTOF	splash10-004i-0900000000-93fc5cf09cdbaeb5e25c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobencarb 40V, Positive-QTOF	splash10-004i-1900000000-fd5599b8cd544262c817	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobencarb 10V, Negative-QTOF	splash10-0a4i-1950000000-aacbd548390a4bb2d2db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobencarb 20V, Negative-QTOF	splash10-0a4i-2900000000-417684ba24fd4103dd5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobencarb 40V, Negative-QTOF	splash10-001i-9100000000-9ee6acb570baef833b9c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

31512

KEGG Compound ID

C14428

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benthiocarb

METLIN ID

Not Available

PubChem Compound

34192

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 Thiobencarb (HMDB0248966)

MOL for HMDB0248966 (Thiobencarb)

3D MOL for HMDB0248966 (Thiobencarb)

3D SDF for HMDB0248966 (Thiobencarb)

3D-SDF for HMDB0248966 (Thiobencarb)

PDB for HMDB0248966 (Thiobencarb)

3D PDB for HMDB0248966 (Thiobencarb)

SMILES for HMDB0248966 (Thiobencarb)

INCHI for HMDB0248966 (Thiobencarb)

Structure for HMDB0248966 (Thiobencarb)

3D Structure for HMDB0248966 (Thiobencarb)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra