Showing metabocard for 1,3-Dichloropropene (BMDB0096074)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:00:46 UTC
Update Date2020-04-22 18:55:53 UTC
BMDB IDBMDB0096074
Secondary Accession Numbers
  • BMDB96074
Metabolite Identification
Common Name1,3-Dichloropropene
Description1,3-Dichloropropene, also known as D-D 92, 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. 1,3-Dichloropropene exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 1,3-Dichloropropene.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1E)-1,3-Dichloro-1-propeneChEBI
(e)-1,3-Dichloro-1-propeneChEBI
D-D 92ChEBI
trans-1,3-Dichloro-1-propeneChEBI
trans-1,3-DichloropropeneChEBI
trans-1,3-DichloropropyleneChEBI
trans-3-Chloroallyl chlorideChEBI
(1E)-1,3-Dichloroprop-1-eneHMDB
(alpha)-Chloroallyl chlorideHMDB
(alpha,gamma)-DichloropropyleneHMDB
(beta)-Epidichlorohydrin cis-transHMDB
(e)-1,3-DichloropropeneHMDB
(gamma)-Chloroallyl chlorideHMDB
1, 3-DichloropropeneHMDB
1,3-D, DorloneHMDB
1,3-DichlopropeneHMDB
1,3-dichloro-1-PropeneHMDB, MeSH
1,3-dichloro-1-Propene (acd/name 4.0)HMDB
1,3-dichloro-1-PropyleneHMDB
1,3-dichloro-2-PropeneHMDB
1,3-Dichloroprop-1-eneHMDB
1,3-Dichloropropene (mixed isomers)HMDB
1,3-Dichloropropene (mixed)HMDB
1,3-Dichloropropene (technical grade)HMDB
1,3-DICHLOROPROPENE (telone II)HMDB
1,3-Dichloropropene-1HMDB
1,3-DichloropropyleneHMDB, MeSH
3-Chloroallyl chlorideHMDB
3-Chloropropenyl chlorideHMDB
3-DichloropropyleneHMDB
alpha,gamma-DichloropropyleneHMDB
alpha-Chloroallyl chlorideHMDB
alpha-ChloroallylchlorideHMDB
AnemaHMDB
Chloroallyl chlorideHMDB
ChloroallylchlorideHMDB
Chloroorpropenyl chlorideHMDB
Chloropropenyl chlorideHMDB
cis-DichloropropeneHMDB
D-D MixtureHMDB
DedisolHMDB
Di-trapex CPHMDB
dichloro-1,3 PropeneHMDB
DichloropropeneHMDB
Dichloropropene, 1,3- (telone II)HMDB
DorloneHMDB
Dorlone IIHMDB
e-1,3-DichloropropeneHMDB
gamma-Chloroallyl chlorideHMDB
gamma-ChloroallylchlorideHMDB
SepisolHMDB
Sjpdadfhruf`D`HMDB
TeloneHMDB
Telone 2000HMDB
Telone cHMDB
Telone C17HMDB
Telone ecHMDB, MeSH
Telone IIHMDB, MeSH
Telone II soil fumigantHMDB
Telone II-bHMDB
Telone iirHMDB
trans-TeloneHMDB
Tri-formHMDB
Vidden DHMDB
Vorlex 201HMDB
Zoba egHMDB
1,3-dichloro-1-Propene, (Z)-isomerMeSH, HMDB
1,3-dichloro-1-Propene, (e)-isomerMeSH, HMDB
1,3-DichloropropeneMeSH
Chemical FormulaC3H4Cl2
Average Molecular Weight110.97
Monoisotopic Molecular Weight109.969005542
IUPAC Name(1E)-1,3-dichloroprop-1-ene
Traditional Nametrans-1,3-dichloropropene
CAS Registry NumberNot Available
SMILES
ClC\C=C\Cl
InChI Identifier
InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+
InChI KeyUOORRWUZONOOLO-OWOJBTEDSA-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
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.07ALOGPS
logP1.88ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.28 m³·mol⁻¹ChemAxon
Polarizability9.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9000000000-355c6cbb69f7195b26e7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9000000000-355c6cbb69f7195b26e7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9200000000-c598c9b2927ffe6d4020View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-f9c91d446ea07605419aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-977e355dc25f96907d7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-9000000000-7fbebdd73428e6aa1542View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-efde9484329b87cac536View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4900000000-efd53f52cce22e3ba76dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-2d9a0decfdc0fb59dd41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-5900000000-6420b995013910ad0d39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-9500000000-1e881a15990580321767View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0229-9000000000-70d2500b930c153a7161View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-d36f52e33fcad27ed733View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a1View in MoNA
MSMass Spectrum (Electron Ionization)splash10-004r-9100000000-8ee4722ee13b16f4e04bView in MoNA
1D NMR1H NMR Spectrum (1D, 300 MHz, CCl4, experimental)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013592
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029592
KNApSAcK IDNot Available
Chemspider ID23117
KEGG Compound IDC18627
BioCyc IDCPD-9112
BiGG IDNot Available
Wikipedia Link1,3-Dichloropropene
METLIN IDNot Available
PubChem Compound24726
PDB IDNot Available
ChEBI ID18624
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available