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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2010-05-13 16:18:01 UTC
Update Date2017-12-07 02:43:01 UTC
HMDB IDHMDB0013592
Secondary Accession Numbers
  • HMDB13592
Metabolite Identification
Common Name1,3-Dichloropropene
Description1,3-Dichloropropene, also known as Telone or simply 1,3-D, is a colorless liquid with a sweet smell. It exists as a mixture of the geometric isomers cis-1,3-dichloropropene and trans-1,3-dichloropropene. It dissolves in water and evaporates easily. It is used mainly in farming as a pesticide, specifically as a preplant fumigant and nematicide. It widely used in the US and other countries, but in the process of being phased out in the European Union.
Structure
Thumb
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
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
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
Telone IIHMDB
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
1,3-dichloro-1-Propene, (e)-isomerMeSH
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 Number542-75-6
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
DescriptionThis compound 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
Disposition

Source:

Role

Environmental role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-50 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.04TOMLIN,C (1997);isomer avg
Predicted Properties
PropertyValueSource
Water Solubility2.3 g/LALOGPS
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
Bioavailability1ChemAxon
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 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
MSMass Spectrum (Electron Ionization)splash10-004r-9100000000-8ee4722ee13b16f4e04bView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 References
  1. Bres O, Eales JG: Thyroid hormone binding to isolated trout (Salmo gairdneri) liver nuclei in vitro: binding affinity, capacity, and chemical specificity. Gen Comp Endocrinol. 1986 Jan;61(1):29-39. [PubMed:3000865 ]
  2. Shibata T, Shiozu H, Ogawa Y, Yasuura K: Pseudoaneurysm of the distal aortic arch in Behcet's disease--a case report. Jpn Circ J. 1992 Sep;56(9):964-9. [PubMed:1404851 ]
  3. Kornacker K, Rye MB, Handstad T, Drablos F: The Triform algorithm: improved sensitivity and specificity in ChIP-Seq peak finding. BMC Bioinformatics. 2012 Jul 24;13:176. doi: 10.1186/1471-2105-13-176. [PubMed:22827163 ]