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Showing metabocard for Hexachloroethane (HMDB0253120)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:19:35 UTC
Update Date2021-09-26 23:06:08 UTC
HMDB IDHMDB0253120
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexachloroethane
Descriptionhexachloroethane, also known as carbon hexachloride or C2CL6, 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. hexachloroethane is possibly neutral. It is currently being manufactured directly in India. hexachloroethane is a potentially toxic compound. Smoke grenades, called hexachloroethane (HCE) smoke or HC smoke, utilize a mixture containing roughly equal parts of HCE and zinc oxide and approximately 6% granular aluminium. Hexachloroethane has been used as an anthelmintic in veterinary medicine, a rubber accelerator, a component of fungicidal and insecticidal formulations as well as a moth repellant and a plasticizer for cellulose esters. This reaction occurs stepwise. It was phased out as early as 1999 in the United States. It has been used by the military in smoke compositions, such as base-eject smoke munitions (smoke grenades). This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexachloroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexachloroethane 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 HMDB0253120 (Hexachloroethane)


  Mrv0541 02241205482D          

  8  7  0  0  0  0            999 V2000
    0.8250   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
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3D MOL for HMDB0253120 (Hexachloroethane)

HMDB0253120
     RDKit          3D
Hexachloroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.5120    0.9075    1.8756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    0.0132    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -1.5834    0.5921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    0.8949   -0.8089 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -0.0791   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -0.9145    0.7180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    1.6105   -0.5103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.8491   -1.9128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
M  END
Download

3D SDF for HMDB0253120 (Hexachloroethane)


  Mrv0541 02241205482D          

  8  7  0  0  0  0            999 V2000
    0.8250   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253120

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8

> <INCHI_KEY>
VHHHONWQHHHLTI-UHFFFAOYSA-N

> <FORMULA>
C2Cl6

> <MOLECULAR_WEIGHT>
236.739

> <EXACT_MASS>
233.813116242

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.23144502905838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexachloroethane

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.321836991333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.878

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachloroethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253120 (Hexachloroethane)

HMDB0253120
     RDKit          3D
Hexachloroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.5120    0.9075    1.8756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    0.0132    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -1.5834    0.5921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    0.8949   -0.8089 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -0.0791   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -0.9145    0.7180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    1.6105   -0.5103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.8491   -1.9128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
M  END
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PDB for HMDB0253120 (Hexachloroethane)

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  -3.080   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       3.080  -1.540   0.000  0.00  0.00          Cl+0
HETATM    4 Cl   UNK     0       0.000  -1.540   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       1.540   1.540   0.000  0.00  0.00          Cl+0
HETATM    7 Cl   UNK     0       3.080   0.000   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0253120 (Hexachloroethane)

COMPND    HMDB0253120
HETATM    1 CL1  UNL     1      -0.512   0.907   1.876  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -0.682   0.013   0.360  1.00  0.00           C  
HETATM    3 CL2  UNL     1      -1.404  -1.583   0.592  1.00  0.00          CL  
HETATM    4 CL3  UNL     1      -1.719   0.895  -0.809  1.00  0.00          CL  
HETATM    5  C2  UNL     1       0.689  -0.079  -0.314  1.00  0.00           C  
HETATM    6 CL4  UNL     1       1.852  -0.914   0.718  1.00  0.00          CL  
HETATM    7 CL5  UNL     1       1.243   1.610  -0.510  1.00  0.00          CL  
HETATM    8 CL6  UNL     1       0.532  -0.849  -1.913  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    7    8
END
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SMILES for HMDB0253120 (Hexachloroethane)

ClC(Cl)(Cl)C(Cl)(Cl)Cl
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INCHI for HMDB0253120 (Hexachloroethane)

InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,1,2,2,2-HexachloroethaneChEBI
C2CL6ChEBI
Carbon hexachlorideChEBI
HexachloraethanChEBI
HexachlorethanChEBI
PerchloroethaneChEBI
R-110ChEBI
Ethylene hexachlorideMeSH
AvlothaneMeSH
Chemical FormulaC2Cl6
Average Molecular Weight236.739
Monoisotopic Molecular Weight233.813116242
IUPAC Namehexachloroethane
Traditional Namehexachloroethane
CAS Registry NumberNot Available
SMILES
ClC(Cl)(Cl)C(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8
InChI KeyVHHHONWQHHHLTI-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 location
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
logP3.93ALOGPS
logP3.32ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.88 m³·mol⁻¹ChemAxon
Polarizability16.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.07830932474
DeepCCS[M-H]-128.75230932474
DeepCCS[M-2H]-165.65930932474
DeepCCS[M+Na]+140.92630932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+135.232859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-132.432859911
AllCCS[M+Na-2H]-135.732859911
AllCCS[M+HCOO]-139.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HexachloroethaneClC(Cl)(Cl)C(Cl)(Cl)Cl1441.4Standard polar33892256
HexachloroethaneClC(Cl)(Cl)C(Cl)(Cl)Cl1150.4Standard non polar33892256
HexachloroethaneClC(Cl)(Cl)C(Cl)(Cl)Cl1061.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexachloroethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gb9-0960000000-b3697deff5beaea7addc2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexachloroethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloroethane 10V, Positive-QTOFsplash10-001i-0090000000-b3df7bfd567eaac059f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloroethane 20V, Positive-QTOFsplash10-001i-0090000000-b3df7bfd567eaac059f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloroethane 40V, Positive-QTOFsplash10-001i-0090000000-b3df7bfd567eaac059f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloroethane 10V, Negative-QTOFsplash10-001i-0090000000-f78f487182a84a3c0b2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloroethane 20V, Negative-QTOFsplash10-001i-0090000000-f78f487182a84a3c0b2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloroethane 40V, Negative-QTOFsplash10-001i-0090000000-f78f487182a84a3c0b2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloroethane 10V, Positive-QTOFsplash10-001i-0090000000-29dfe317b34f6e4650882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloroethane 20V, Positive-QTOFsplash10-001i-0090000000-29dfe317b34f6e4650882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloroethane 40V, Positive-QTOFsplash10-001j-0790000000-dfa5ace2d8a1564d7b072021-10-12Wishart LabView Spectrum
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 IDC19248
BioCyc IDHEXACHLOROETHANE
BiGG IDNot Available
Wikipedia LinkHexachloroethane
METLIN IDNot Available
PubChem Compound6214
PDB IDNot Available
ChEBI ID39227
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 ]