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Showing metabocard for 1,2,3,4-Tetrachlorobenzene (HMDB0244112)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:18:10 UTC
Update Date2021-09-26 22:51:37 UTC
HMDB IDHMDB0244112
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3,4-Tetrachlorobenzene
Description1,2,3,4-tetrachlorobenzene, also known as 1,2,3,4-benzene tetrachloride, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. 1,2,3,4-tetrachlorobenzene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 1,2,3,4-tetrachlorobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,4-tetrachlorobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,4-Tetrachlorobenzene 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 HMDB0244112 (1,2,3,4-Tetrachlorobenzene)

 
  Mrv1533007211515352D          
 
 10 10  0  0  0  0            999 V2000
   12.7050   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4194  -10.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1340  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1340   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4194   -9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4194   -8.3739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8594   -9.1923    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8594  -10.8552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4194  -11.6736    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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244112 (1,2,3,4-Tetrachlorobenzene)

HMDB0244112
     RDKit          3D
1,2,3,4-Tetrachlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.1031    0.4366    0.1119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    0.0987    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -1.1837   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -1.3854   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.3304   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.5465   -0.1179 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    0.9450    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.3529    0.0769 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    1.1644    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    2.8245    0.1893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.9901   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -2.3860   -0.1571 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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  2  1  0
  3 11  1  0
  4 12  1  0
M  END
Download

3D SDF for HMDB0244112 (1,2,3,4-Tetrachlorobenzene)

 
  Mrv1533007211515352D          
 
 10 10  0  0  0  0            999 V2000
   12.7050   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4194  -10.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1340  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1340   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4194   -9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4194   -8.3739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8594   -9.1923    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8594  -10.8552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4194  -11.6736    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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244112

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H

> <INCHI_KEY>
GBDZXPJXOMHESU-UHFFFAOYSA-N

> <FORMULA>
C6H2Cl4

> <MOLECULAR_WEIGHT>
215.88

> <EXACT_MASS>
213.8910609

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
17.458461239614856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachlorobenzene

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.389424521333333

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.2772

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachlorobenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244112 (1,2,3,4-Tetrachlorobenzene)

HMDB0244112
     RDKit          3D
1,2,3,4-Tetrachlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.1031    0.4366    0.1119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    0.0987    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -1.1837   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -1.3854   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.3304   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.5465   -0.1179 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    0.9450    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.3529    0.0769 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    1.1644    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    2.8245    0.1893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.9901   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -2.3860   -0.1571 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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  2  1  0
  3 11  1  0
  4 12  1  0
M  END
Download

PDB for HMDB0244112 (1,2,3,4-Tetrachlorobenzene)

HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  C   UNK     0      23.716 -17.941   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.716 -19.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.050 -20.251   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.383 -19.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.383 -17.941   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.050 -17.171   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      25.050 -15.631   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0      27.738 -17.159   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0      27.738 -20.263   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0      25.050 -21.791   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0244112 (1,2,3,4-Tetrachlorobenzene)

COMPND    HMDB0244112
HETATM    1 CL1  UNL     1       3.103   0.437   0.112  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.366   0.099   0.044  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.892  -1.184  -0.041  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.481  -1.385  -0.091  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.358  -0.330  -0.057  1.00  0.00           C  
HETATM    6 CL2  UNL     1      -3.098  -0.547  -0.118  1.00  0.00          CL  
HETATM    7  C5  UNL     1      -0.868   0.945   0.028  1.00  0.00           C  
HETATM    8 CL3  UNL     1      -1.931   2.353   0.077  1.00  0.00          CL  
HETATM    9  C6  UNL     1       0.491   1.164   0.079  1.00  0.00           C  
HETATM   10 CL4  UNL     1       1.119   2.824   0.189  1.00  0.00          CL  
HETATM   11  H1  UNL     1       1.609  -1.990  -0.066  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.844  -2.386  -0.157  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    9
CONECT    3    4   11
CONECT    4    5    5   12
CONECT    5    6    7
CONECT    7    8    9    9
CONECT    9   10
END
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SMILES for HMDB0244112 (1,2,3,4-Tetrachlorobenzene)

ClC1=C(Cl)C(Cl)=C(Cl)C=C1
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INCHI for HMDB0244112 (1,2,3,4-Tetrachlorobenzene)

InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3,4-Benzene tetrachlorideChEBI
1,2,3,4-TetrachlorbenzolChEBI
Chemical FormulaC6H2Cl4
Average Molecular Weight215.88
Monoisotopic Molecular Weight213.8910609
IUPAC Name1,2,3,4-tetrachlorobenzene
Traditional Name1,2,3,4-tetrachlorobenzene
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C(Cl)=C(Cl)C=C1
InChI Identifier
InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
InChI KeyGBDZXPJXOMHESU-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • 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
PropertyValueSource
logP4.62ALOGPS
logP4.39ChemAxon
logS-4.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.28 m³·mol⁻¹ChemAxon
Polarizability17.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 ID21106540
KEGG Compound IDC18236
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID18855
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 ]