1,3-Dichloropropene (CHEM004258)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:39:06 UTC
Update Date2016-11-09 01:09:19 UTC
Accession NumberCHEM004258
Identification
Common Name1,3-Dichloropropene
ClassSmall Molecule
DescriptionA 1,3-dichloropropene with a (E)-configuration.
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2B
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical 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 Mass110.970 g/mol
Monoisotopic Mass109.969 g/mol
CAS Registry Number542-75-6
IUPAC Name(1E)-1,3-dichloroprop-1-ene
Traditional Nametrans-1,3-dichloropropene
SMILESClC\C=C\Cl
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9000000000-355c6cbb69f7195b26e7Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9000000000-355c6cbb69f7195b26e7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9200000000-c598c9b2927ffe6d4020Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-f9c91d446ea07605419aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-977e355dc25f96907d7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-9000000000-7fbebdd73428e6aa1542Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-efde9484329b87cac536Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4900000000-efd53f52cce22e3ba76dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-2d9a0decfdc0fb59dd41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-5900000000-6420b995013910ad0d39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-9500000000-1e881a15990580321767Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0229-9000000000-70d2500b930c153a7161Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-d36f52e33fcad27ed733Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a1Spectrum
MSMass Spectrum (Electron Ionization)splash10-004r-9100000000-8ee4722ee13b16f4e04bSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0013592
FooDB IDFDB029592
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-9112
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,3-Dichloropropene
Chemspider ID23117
ChEBI ID18624
PubChem Compound ID24726
Kegg Compound IDC18627
YMDB IDNot Available
ECMDB IDM2MDB004938
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15473640
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18576217
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23899962
4. 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.
5. 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.
6. 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.