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Showing metabocard for Vinyl Chloride (HMDB0259823)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:45:23 UTC
Update Date2022-11-23 22:29:21 UTC
HMDB IDHMDB0259823
Secondary Accession NumbersNone
Metabolite Identification
Common NameVinyl Chloride
DescriptionVinyl chloride, also known as chloroethylene or cloruro de vinilo, belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom. Vinyl chloride is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Vinyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vinyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vinyl Chloride 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 HMDB0259823 (Vinyl Chloride)


  Mrv0541 02241204142D          

  3  2  0  0  0  0            999 V2000
    1.2376   -0.7146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.7146    0.0000 C   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
M  END
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3D MOL for HMDB0259823 (Vinyl Chloride)

HMDB0259823
     RDKit          3D
VINYL CHLORIDE
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.5463   -0.3764    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    0.4432   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.0115   -1.4575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -0.1303    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -1.3280   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    1.3801    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
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3D SDF for HMDB0259823 (Vinyl Chloride)


  Mrv0541 02241204142D          

  3  2  0  0  0  0            999 V2000
    1.2376   -0.7146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.7146    0.0000 C   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
M  END
> <DATABASE_ID>
HMDB0259823

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC=C

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Cl/c1-2-3/h2H,1H2

> <INCHI_KEY>
BZHJMEDXRYGGRV-UHFFFAOYSA-N

> <FORMULA>
C2H3Cl

> <MOLECULAR_WEIGHT>
62.498

> <EXACT_MASS>
61.992327803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
5.556427488615327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloroethene

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.4240064436666666

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
14.7774

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259823 (Vinyl Chloride)

HMDB0259823
     RDKit          3D
VINYL CHLORIDE
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.5463   -0.3764    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    0.4432   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.0115   -1.4575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -0.1303    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -1.3280   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    1.3801    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
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PDB for HMDB0259823 (Vinyl Chloride)

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       2.310  -1.334   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.978  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0259823 (Vinyl Chloride)

COMPND    HMDB0259823
HETATM    1  C1  UNL     1      -0.546  -0.376   0.282  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.429   0.443  -0.117  1.00  0.00           C  
HETATM    3 CL1  UNL     1       1.460   0.012  -1.457  1.00  0.00          CL  
HETATM    4  H1  UNL     1      -1.200  -0.130   1.112  1.00  0.00           H  
HETATM    5  H2  UNL     1      -0.737  -1.328  -0.200  1.00  0.00           H  
HETATM    6  H3  UNL     1       0.594   1.380   0.380  1.00  0.00           H  
CONECT    1    2    2    4    5
CONECT    2    3    6
END
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SMILES for HMDB0259823 (Vinyl Chloride)

ClC=C
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INCHI for HMDB0259823 (Vinyl Chloride)

InChI=1S/C2H3Cl/c1-2-3/h2H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
ChloroethyleneChEBI
Chlorure de vinyleChEBI
CloroetilenoChEBI
Cloruro de viniloChEBI
Ethylene monochlorideChEBI
MonochloroetheneChEBI
MonochloroethyleneChEBI
Monovinyl chlorideChEBI
VCChEBI
VinylchloridChEBI
Chloride, vinylMeSH
Chemical FormulaC2H3Cl
Average Molecular Weight62.498
Monoisotopic Molecular Weight61.992327803
IUPAC Namechloroethene
Traditional Namevinyl chloride
CAS Registry NumberNot Available
SMILES
ClC=C
InChI Identifier
InChI=1S/C2H3Cl/c1-2-3/h2H,1H2
InChI KeyBZHJMEDXRYGGRV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassVinyl halides
Sub ClassVinyl chlorides
Direct ParentVinyl chlorides
Alternative Parents
Substituents
  • Chloroalkene
  • Haloalkene
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Biological role
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
logP1.43ALOGPS
logP1.42ChemAxon
logS-0.98ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.78 m³·mol⁻¹ChemAxon
Polarizability5.56 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
AllCCS[M+H]+124.77132859911
AllCCS[M+H-H2O]+120.30132859911
AllCCS[M+Na]+130.15632859911
AllCCS[M+NH4]+128.94932859911
AllCCS[M-H]-170.93832859911
AllCCS[M+Na-2H]-179.38532859911
AllCCS[M+HCOO]-188.61332859911
DeepCCS[M+H]+115.82730932474
DeepCCS[M-H]-114.01830932474
DeepCCS[M-2H]-149.28930932474
DeepCCS[M+Na]+122.87730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
VINYL CHLORIDEClC=C504.2Standard polar33892256
VINYL CHLORIDEClC=C363.1Standard non polar33892256
VINYL CHLORIDEClC=C370.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vinyl Chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-9000000000-cca8f8fb8494bd1cf9452021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vinyl Chloride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-01t9-9000000000-05a88d6b1243ffe925022014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl Chloride 10V, Positive-QTOFsplash10-03di-9000000000-cd1df297631e1a1654222016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl Chloride 20V, Positive-QTOFsplash10-03di-9000000000-cd1df297631e1a1654222016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl Chloride 40V, Positive-QTOFsplash10-03di-9000000000-36421f5fe75dfb1341c22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl Chloride 10V, Negative-QTOFsplash10-03di-9000000000-6b1c92ce0fdbd22550ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl Chloride 20V, Negative-QTOFsplash10-03di-9000000000-f51fccd78cdc9b0d9db42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl Chloride 40V, Negative-QTOFsplash10-03di-9000000000-40d1f731f008007abaa52016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 ID6098
KEGG Compound IDC19508
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChloroethene
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28509
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1296731
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 ]