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Showing metabocard for Chlorthiamid (HMDB0250145)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:07:13 UTC
Update Date2021-09-26 23:01:26 UTC
HMDB IDHMDB0250145
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlorthiamid
Description2,6-dichlorobenzene-1-carboimidothioic acid, also known as 2,6-dichlorothiobenzamide, belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. 2,6-dichlorobenzene-1-carboimidothioic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorthiamid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorthiamid 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250145 (Chlorthiamid)

  Mrv1572004191602122D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
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3D MOL for HMDB0250145 (Chlorthiamid)

HMDB0250145
     RDKit          3D
Chlorthiamid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.5641   -1.1861   -0.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.1659   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    1.3931   -0.4413 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -0.1345   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -1.2490    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -2.8470    0.2658 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -1.1115    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.1185    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    1.2175   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.1239   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    2.5407   -0.4665 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.1362    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    1.9885    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -1.9821    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    0.2329    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    2.1972   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  3 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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3D SDF for HMDB0250145 (Chlorthiamid)

  Mrv1572004191602122D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250145

> <DATABASE_NAME>
hmdb

> <SMILES>
SC(=N)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)

> <INCHI_KEY>
KGKGSIUWJCAFPX-UHFFFAOYSA-N

> <FORMULA>
C7H5Cl2NS

> <MOLECULAR_WEIGHT>
206.08

> <EXACT_MASS>
204.9519757

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
18.65950994194418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichlorobenzene-1-carboimidothioic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.3650939429999998

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.200889680376712

> <JCHEM_POLAR_SURFACE_AREA>
23.85

> <JCHEM_REFRACTIVITY>
61.8096

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorthiamid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0250145 (Chlorthiamid)

HMDB0250145
     RDKit          3D
Chlorthiamid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.5641   -1.1861   -0.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.1659   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    1.3931   -0.4413 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -0.1345   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -1.2490    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -2.8470    0.2658 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -1.1115    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.1185    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    1.2175   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.1239   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    2.5407   -0.4665 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.1362    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    1.9885    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -1.9821    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    0.2329    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    2.1972   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  3 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0250145 (Chlorthiamid)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0      -1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    8                                                  
CONECT    5    3    6    9                                                  
CONECT    6    4    5    7                                                  
CONECT    7    6   10   11                                                  
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0250145 (Chlorthiamid)

COMPND    HMDB0250145
HETATM    1  N1  UNL     1       2.564  -1.186  -0.095  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.863  -0.166  -0.182  1.00  0.00           C  
HETATM    3  S1  UNL     1       2.759   1.393  -0.441  1.00  0.00           S  
HETATM    4  C2  UNL     1       0.407  -0.134  -0.094  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.376  -1.249   0.101  1.00  0.00           C  
HETATM    6 CL1  UNL     1       0.286  -2.847   0.266  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -1.759  -1.111   0.171  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.368   0.119   0.050  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.556   1.217  -0.144  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.199   1.124  -0.218  1.00  0.00           C  
HETATM   11 CL2  UNL     1       0.818   2.541  -0.467  1.00  0.00          CL  
HETATM   12  H1  UNL     1       2.413  -2.136   0.038  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.965   1.988   0.832  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.371  -1.982   0.322  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.447   0.233   0.104  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.000   2.197  -0.243  1.00  0.00           H  
CONECT    1    2    2   12
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    5   10
CONECT    5    6    7
CONECT    7    8    8   14
CONECT    8    9   15
CONECT    9   10   10   16
CONECT   10   11
END
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SMILES for HMDB0250145 (Chlorthiamid)

SC(=N)C1=C(Cl)C=CC=C1Cl
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INCHI for HMDB0250145 (Chlorthiamid)

InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,6-DichlorothiobenzamideKegg
2,6-Dichlorobenzene-1-carboimidothioateGenerator
DCTBAMeSH
Chemical FormulaC7H5Cl2NS
Average Molecular Weight206.08
Monoisotopic Molecular Weight204.9519757
IUPAC Name2,6-dichlorobenzene-1-carboimidothioic acid
Traditional Namechlorthiamid
CAS Registry NumberNot Available
SMILES
SC(=N)C1=C(Cl)C=CC=C1Cl
InChI Identifier
InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
InChI KeyKGKGSIUWJCAFPX-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,3-dichlorobenzene
  • Aryl halide
  • Aryl chloride
  • Imidothioic acid or derivatives
  • Alkylthiol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC11041
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15968
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]