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Showing metabocard for 1,2,3-Trichlorobenzene (HMDB0244108)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:17:55 UTC
Update Date2021-09-26 22:51:36 UTC
HMDB IDHMDB0244108
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3-Trichlorobenzene
Description1,2,3-trichlorobenzene 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 1,2,3-trichlorobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3-trichlorobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3-Trichlorobenzene 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 HMDB0244108 (1,2,3-Trichlorobenzene)

  Mrv0541 02241204172D          

  9  9  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  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   -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 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0244108 (1,2,3-Trichlorobenzene)

HMDB0244108
     RDKit          3D
1,2,3-Trichlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.4080    2.7350    0.1779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    1.1543    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -0.0094   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -1.2613   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.3393   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -0.2107   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -0.2593   -0.0137 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.0239    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    2.5146    0.1668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.1116    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -2.1571   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -2.3023   -0.1500 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
  6  8  2  0
  8  9  1  0
  8  2  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
M  END
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3D SDF for HMDB0244108 (1,2,3-Trichlorobenzene)

  Mrv0541 02241204172D          

  9  9  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  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   -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 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244108

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H

> <INCHI_KEY>
RELMFMZEBKVZJC-UHFFFAOYSA-N

> <FORMULA>
C6H3Cl3

> <MOLECULAR_WEIGHT>
181.447

> <EXACT_MASS>
179.930033217

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.267556573271019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichlorobenzene

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.7853798449999996

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.4724

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichlorobenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244108 (1,2,3-Trichlorobenzene)

HMDB0244108
     RDKit          3D
1,2,3-Trichlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.4080    2.7350    0.1779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    1.1543    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -0.0094   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -1.2613   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.3393   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -0.2107   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -0.2593   -0.0137 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.0239    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    2.5146    0.1668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.1116    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -2.1571   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -2.3023   -0.1500 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
  6  8  2  0
  8  9  1  0
  8  2  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
M  END
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PDB for HMDB0244108 (1,2,3-Trichlorobenzene)

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 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0244108 (1,2,3-Trichlorobenzene)

COMPND    HMDB0244108
HETATM    1 CL1  UNL     1      -1.408   2.735   0.178  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -0.654   1.154   0.075  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.417  -0.009  -0.002  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.831  -1.261  -0.084  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.533  -1.339  -0.087  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.322  -0.211  -0.012  1.00  0.00           C  
HETATM    7 CL2  UNL     1       3.057  -0.259  -0.014  1.00  0.00          CL  
HETATM    8  C6  UNL     1       0.709   1.024   0.068  1.00  0.00           C  
HETATM    9 CL3  UNL     1       1.654   2.515   0.167  1.00  0.00          CL  
HETATM   10  H1  UNL     1      -2.513   0.112   0.005  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.467  -2.157  -0.143  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.015  -2.302  -0.150  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    8
CONECT    3    4   10
CONECT    4    5    5   11
CONECT    5    6   12
CONECT    6    7    8    8
CONECT    8    9
END
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SMILES for HMDB0244108 (1,2,3-Trichlorobenzene)

ClC1=CC=CC(Cl)=C1Cl
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INCHI for HMDB0244108 (1,2,3-Trichlorobenzene)

InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3-TrichlorbenzolChEBI
1,2,6-TrichlorobenzeneChEBI
Vic-trichlorobenzeneChEBI
TrichlorobenzeneMeSH
Chemical FormulaC6H3Cl3
Average Molecular Weight181.447
Monoisotopic Molecular Weight179.930033217
IUPAC Name1,2,3-trichlorobenzene
Traditional Name1,2,3-trichlorobenzene
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC(Cl)=C1Cl
InChI Identifier
InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H
InChI KeyRELMFMZEBKVZJC-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
logP4.07ALOGPS
logP3.79ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.47 m³·mol⁻¹ChemAxon
Polarizability15.27 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 IDC00053966
Chemspider ID13864445
KEGG Compound IDC14408
BioCyc IDCPD-10627
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6895
PDB IDNot Available
ChEBI ID35289
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 ]