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Showing metabocard for Vinylidene chloride (HMDB0259827)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:45:41 UTC
Update Date2021-09-26 23:17:38 UTC
HMDB IDHMDB0259827
Secondary Accession NumbersNone
Metabolite Identification
Common NameVinylidene chloride
Description1,1-Dichloroethene, also known as 1,1-DCE or vinylidene chloride, belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom). 1,1-Dichloroethene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 1,1-Dichloroethene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vinylidene chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vinylidene 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 HMDB0259827 (Vinylidene chloride)


  Mrv0541 02241204162D          

  4  3  0  0  0  0            999 V2000
    1.2375    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 C   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  2  0  0  0  0
M  END
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3D MOL for HMDB0259827 (Vinylidene chloride)

HMDB0259827
     RDKit          3D
Vinylidene chloride
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.7425   -0.1515   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    0.1119    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.1480    0.5925 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    1.7052   -0.3781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    0.6275   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -1.1452    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
M  END
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3D SDF for HMDB0259827 (Vinylidene chloride)


  Mrv0541 02241204162D          

  4  3  0  0  0  0            999 V2000
    1.2375    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 C   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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259827

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)=C

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Cl2/c1-2(3)4/h1H2

> <INCHI_KEY>
LGXVIGDEPROXKC-UHFFFAOYSA-N

> <FORMULA>
C2H2Cl2

> <MOLECULAR_WEIGHT>
96.943

> <EXACT_MASS>
95.953355478

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.551360942091483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dichloroethene

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.8611373029999998

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
30.375400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinylidene chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259827 (Vinylidene chloride)

HMDB0259827
     RDKit          3D
Vinylidene chloride
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.7425   -0.1515   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    0.1119    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.1480    0.5925 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    1.7052   -0.3781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    0.6275   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -1.1452    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
M  END
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PDB for HMDB0259827 (Vinylidene 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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       2.310  -1.334   0.000  0.00  0.00          Cl+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0259827 (Vinylidene chloride)

COMPND    HMDB0259827
HETATM    1  C1  UNL     1       0.743  -0.152  -0.059  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.538   0.112   0.042  1.00  0.00           C  
HETATM    3 CL1  UNL     1      -1.609  -1.148   0.593  1.00  0.00          CL  
HETATM    4 CL2  UNL     1      -1.116   1.705  -0.378  1.00  0.00          CL  
HETATM    5  H1  UNL     1       1.422   0.627  -0.401  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.099  -1.145   0.204  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    4
END
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SMILES for HMDB0259827 (Vinylidene chloride)

ClC(Cl)=C
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INCHI for HMDB0259827 (Vinylidene chloride)

InChI=1S/C2H2Cl2/c1-2(3)4/h1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,1-DCEChEBI
1,1-DichloroethyleneChEBI
Vinylidene chlorideChEBI
Vinylidene dichlorideChEBI
Vinylidine chlorideMeSH
Chemical FormulaC2H2Cl2
Average Molecular Weight96.943
Monoisotopic Molecular Weight95.953355478
IUPAC Name1,1-dichloroethene
Traditional Namevinylidene chloride
CAS Registry NumberNot Available
SMILES
ClC(Cl)=C
InChI Identifier
InChI=1S/C2H2Cl2/c1-2(3)4/h1H2
InChI KeyLGXVIGDEPROXKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassKetene acetals
Direct ParentKetene acetals
Alternative Parents
Substituents
  • Ketene acetal or derivatives
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP1.97ALOGPS
logP1.86ChemAxon
logS-1.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.38 m³·mol⁻¹ChemAxon
Polarizability7.55 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]+126.2632859911
AllCCS[M+H-H2O]+122.02432859911
AllCCS[M+Na]+131.35432859911
AllCCS[M+NH4]+130.21332859911
AllCCS[M-H]-147.40532859911
AllCCS[M+Na-2H]-154.29532859911
AllCCS[M+HCOO]-161.8332859911
DeepCCS[M+H]+120.89330932474
DeepCCS[M-H]-118.99830932474
DeepCCS[M-2H]-154.53830932474
DeepCCS[M+Na]+128.94530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Vinylidene chlorideClC(Cl)=C679.7Standard polar33892256
Vinylidene chlorideClC(Cl)=C505.5Standard non polar33892256
Vinylidene chlorideClC(Cl)=C512.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vinylidene chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-296c04c1123b89fbad0f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vinylidene chloride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03dj-9000000000-24c1994bcca5e52677ab2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylidene chloride 10V, Positive-QTOFsplash10-0002-9000000000-c94d99b57b31197063602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylidene chloride 20V, Positive-QTOFsplash10-0002-9000000000-c94d99b57b31197063602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylidene chloride 40V, Positive-QTOFsplash10-01ot-9000000000-68a4f1dc1f03edcc13e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylidene chloride 10V, Negative-QTOFsplash10-0006-9000000000-7533f3869fc16a4fcce22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylidene chloride 20V, Negative-QTOFsplash10-0006-9000000000-dd5ec45feec0018c3ba82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylidene chloride 40V, Negative-QTOFsplash10-052f-9000000000-18491dffc7170a140f3e2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C 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 NMR1H NMR Spectrum (1D, 300 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, 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 NMR13C NMR Spectrum (1D, 500 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 NMR1H NMR Spectrum (1D, 600 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, 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 ID13835316
KEGG Compound IDC14039
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,1-Dichloroethene
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID34031
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1125221
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 ]