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Showing metabocard for 1,1,2,2-Tetrachloroethane (HMDB0244045)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:14:33 UTC
Update Date2021-09-26 22:51:30 UTC
HMDB IDHMDB0244045
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1,2,2-Tetrachloroethane
Description1,1,2,2-Tetrachloroethane, also known as acetylene tetrachloride, belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. 1,1,2,2-Tetrachloroethane is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on 1,1,2,2-Tetrachloroethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,2,2-tetrachloroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,2,2-Tetrachloroethane 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 HMDB0244045 (1,1,2,2-Tetrachloroethane)

  Mrv0541 02241204182D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0244045 (1,1,2,2-Tetrachloroethane)

HMDB0244045
     RDKit          3D
1,1,2,2-Tetrachloroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.4687   -1.4340   -0.3709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    0.1407   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    1.2329    0.6690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.0595    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -0.4997    1.8856 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -1.0559   -0.7092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    0.4968   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    1.0598    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  2  7  1  0
  4  8  1  0
M  END
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3D SDF for HMDB0244045 (1,1,2,2-Tetrachloroethane)

  Mrv0541 02241204182D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244045

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H

> <INCHI_KEY>
QPFMBZIOSGYJDE-UHFFFAOYSA-N

> <FORMULA>
C2H2Cl4

> <MOLECULAR_WEIGHT>
167.849

> <EXACT_MASS>
165.891060892

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.432727311798638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2-tetrachloroethane

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.837905157333333

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
30.7638

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2,2-tetrachloroethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244045 (1,1,2,2-Tetrachloroethane)

HMDB0244045
     RDKit          3D
1,1,2,2-Tetrachloroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.4687   -1.4340   -0.3709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    0.1407   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    1.2329    0.6690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.0595    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -0.4997    1.8856 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -1.0559   -0.7092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    0.4968   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    1.0598    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  2  7  1  0
  4  8  1  0
M  END
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PDB for HMDB0244045 (1,1,2,2-Tetrachloroethane)

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       1.540   2.667   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       3.850   1.334   0.000  0.00  0.00          Cl+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       2.310  -1.334   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0244045 (1,1,2,2-Tetrachloroethane)

COMPND    HMDB0244045
HETATM    1 CL1  UNL     1      -1.469  -1.434  -0.371  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -0.662   0.141  -0.382  1.00  0.00           C  
HETATM    3 CL2  UNL     1      -1.592   1.233   0.669  1.00  0.00          CL  
HETATM    4  C2  UNL     1       0.732   0.059   0.214  1.00  0.00           C  
HETATM    5 CL3  UNL     1       0.630  -0.500   1.886  1.00  0.00          CL  
HETATM    6 CL4  UNL     1       1.773  -1.056  -0.709  1.00  0.00          CL  
HETATM    7  H1  UNL     1      -0.615   0.497  -1.431  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.203   1.060   0.124  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    7
CONECT    4    5    6    8
END
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SMILES for HMDB0244045 (1,1,2,2-Tetrachloroethane)

ClC(Cl)C(Cl)Cl
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INCHI for HMDB0244045 (1,1,2,2-Tetrachloroethane)

InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,2,2-TetrachloraethanChEBI
1,1,2,2-TetrachlorethaneChEBI
1,1-Dichloro-2,2-dichloroethaneChEBI
Acetylene tetrachlorideChEBI
S-TetrachloroethaneChEBI
Sym-tetrachloroethaneChEBI
TetrachloroethaneChEBI
Chemical FormulaC2H2Cl4
Average Molecular Weight167.849
Monoisotopic Molecular Weight165.891060892
IUPAC Name1,1,2,2-tetrachloroethane
Traditional Name1,1,2,2-tetrachloroethane
CAS Registry NumberNot Available
SMILES
ClC(Cl)C(Cl)Cl
InChI Identifier
InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H
InChI KeyQPFMBZIOSGYJDE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP2.57ALOGPS
logP2.84ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.76 m³·mol⁻¹ChemAxon
Polarizability12.43 ųChemAxon
Number of Rings0ChemAxon
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 ID6342
KEGG Compound IDC19534
BioCyc ID1122-TETRACHLOROETHANE
BiGG IDNot Available
Wikipedia Link1,1,2,2-Tetrachloroethane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID36026
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 ]