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Showing metabocard for Pentachloroethane (HMDB0256247)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:35:18 UTC
Update Date2021-09-26 23:11:46 UTC
HMDB IDHMDB0256247
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentachloroethane
Descriptionpentachloroethane, also known as CCL3CHCL2 or CHCL2CCL3, 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. Based on a literature review a significant number of articles have been published on pentachloroethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentachloroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentachloroethane 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 HMDB0256247 (Pentachloroethane)


  Mrv1572004191601092D          

  7  6  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   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
    0.1105   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 Cl  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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
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3D MOL for HMDB0256247 (Pentachloroethane)

HMDB0256247
     RDKit          3D
Pentachloroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
    1.7803    1.0007    0.7533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -0.0182   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -1.7139    0.0339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.1013    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.7562   -0.0796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -0.9285   -1.0386 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.4428    1.7735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    0.2452   -1.3057 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
  4  7  1  0
  2  8  1  0
M  END
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3D SDF for HMDB0256247 (Pentachloroethane)


  Mrv1572004191601092D          

  7  6  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   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
    0.1105   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 Cl  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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256247

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H

> <INCHI_KEY>
BNIXVQGCZULYKV-UHFFFAOYSA-N

> <FORMULA>
C2HCl5

> <MOLECULAR_WEIGHT>
202.28

> <EXACT_MASS>
199.8520885

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
14.313391541330008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,2,2-pentachloroethane

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.079871074333333

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.3209

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentachloroethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256247 (Pentachloroethane)

HMDB0256247
     RDKit          3D
Pentachloroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
    1.7803    1.0007    0.7533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -0.0182   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -1.7139    0.0339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.1013    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.7562   -0.0796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -0.9285   -1.0386 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.4428    1.7735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    0.2452   -1.3057 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
  4  7  1  0
  2  8  1  0
M  END
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PDB for HMDB0256247 (Pentachloroethane)

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       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       0.206  -2.310   0.000  0.00  0.00          Cl+0
HETATM    4 Cl   UNK     0       2.874  -2.310   0.000  0.00  0.00          Cl+0
HETATM    5 Cl   UNK     0       1.540   1.540   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0       3.080  -0.000   0.000  0.00  0.00          Cl+0
HETATM    7 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6    7                                             
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    2                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0256247 (Pentachloroethane)

COMPND    HMDB0256247
HETATM    1 CL1  UNL     1       1.780   1.001   0.753  1.00  0.00          CL  
HETATM    2  C1  UNL     1       0.751  -0.018  -0.247  1.00  0.00           C  
HETATM    3 CL2  UNL     1       1.219  -1.714   0.034  1.00  0.00          CL  
HETATM    4  C2  UNL     1      -0.714   0.101   0.110  1.00  0.00           C  
HETATM    5 CL3  UNL     1      -1.321   1.756  -0.080  1.00  0.00          CL  
HETATM    6 CL4  UNL     1      -1.626  -0.928  -1.039  1.00  0.00          CL  
HETATM    7 CL5  UNL     1      -1.023  -0.443   1.773  1.00  0.00          CL  
HETATM    8  H1  UNL     1       0.933   0.245  -1.306  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    8
CONECT    4    5    6    7
END
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SMILES for HMDB0256247 (Pentachloroethane)

ClC(Cl)C(Cl)(Cl)Cl
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INCHI for HMDB0256247 (Pentachloroethane)

InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,1,2,2-Pentachloro-ethaneChEBI
CCL3CHCL2ChEBI
CHCL2CCL3ChEBI
CL3CCHCL2ChEBI
EINECS 200-925-1ChEBI
Ethane pentachlorideChEBI
PentalinChEBI
PentachloroethaneMeSH
Chemical FormulaC2HCl5
Average Molecular Weight202.28
Monoisotopic Molecular Weight199.8520885
IUPAC Name1,1,1,2,2-pentachloroethane
Traditional Namepentachloroethane
CAS Registry NumberNot Available
SMILES
ClC(Cl)C(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H
InChI KeyBNIXVQGCZULYKV-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
logP3.21ALOGPS
logP3.08ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.32 m³·mol⁻¹ChemAxon
Polarizability14.31 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]+130.82830932474
DeepCCS[M-H]-127.80430932474
DeepCCS[M-2H]-164.630932474
DeepCCS[M+Na]+139.49130932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+127.632859911
AllCCS[M+NH4]+134.532859911
AllCCS[M+Na]+135.532859911
AllCCS[M-H]-134.532859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-142.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentachloroethaneClC(Cl)C(Cl)(Cl)Cl1403.0Standard polar33892256
PentachloroethaneClC(Cl)C(Cl)(Cl)Cl964.9Standard non polar33892256
PentachloroethaneClC(Cl)C(Cl)(Cl)Cl968.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentachloroethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-4910000000-f57ff4f542e164acea2d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentachloroethane 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 - Pentachloroethane 10V, Positive-QTOFsplash10-0udi-0090000000-4e41035492e55719ac532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachloroethane 20V, Positive-QTOFsplash10-0udi-0090000000-efcbc8a88bfbde50cc1f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachloroethane 40V, Positive-QTOFsplash10-0w29-0590000000-675899a50f32833c6ba82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachloroethane 10V, Negative-QTOFsplash10-0002-0900000000-7c7354407dde5184bf0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachloroethane 20V, Negative-QTOFsplash10-0002-0900000000-7c7354407dde5184bf0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachloroethane 40V, Negative-QTOFsplash10-0002-0900000000-7c7354407dde5184bf0c2016-08-03Wishart 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 ID6179
KEGG Compound IDC19496
BioCyc IDPENTACHLOROETHANE
BiGG IDNot Available
Wikipedia LinkPentachloroethane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID76287
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 ]