ContaminantDB: (1Z)-1,3-dichloroprop-1-ene

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-28 19:02:50 UTC

Update Date

2016-10-28 19:02:50 UTC

Accession Number

CHEM046157

Identification

Common Name

(1Z)-1,3-dichloroprop-1-ene

Class

Small Molecule

Description

The (Z)-isomer of 1,3-dichloropropene.

Contaminant Sources

Sludge Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1Z)-1,3-Dichloro-1-propene	ChEBI
(Z)-1,3-Dichloro-1-propene	ChEBI
cis-1,3-Dichloro-1-propene	ChEBI
cis-1,3-Dichloropropene	ChEBI
cis-1,3-Dichloropropylene	ChEBI
1,3-dichloro-1-Propene	MeSH
1,3-dichloro-1-Propene, (e)-isomer	MeSH
1,3-dichloro-1-Propene, (Z)-isomer	MeSH
Telone II	MeSH
1,3-Dichloropropene	MeSH
1,3-Dichloropropylene	MeSH
Telone ec	MeSH

Chemical Formula

C₃H₄Cl₂

Average Molecular Mass

110.970 g/mol

Monoisotopic Mass

109.969 g/mol

CAS Registry Number

Not Available

IUPAC Name

(1Z)-1,3-dichloroprop-1-ene

Traditional Name

telone II

SMILES

[H]\C(Cl)=C(/[H])CCl

InChI Identifier

InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-

InChI Key

UOORRWUZONOOLO-UPHRSURJSA-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.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Vinyl halides

Sub Class

Vinyl chlorides

Direct Parent

Vinyl chlorides

Alternative Parents

Substituents

Chloroalkene
Haloalkene
Vinyl chloride
Hydrocarbon derivative
Organochloride
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

chloroalkene (CHEBI:18809 )
1,3-dichloropropene (CHEBI:18809 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.3 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.88	ChemAxon
logS	-1.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	25.28 m³·mol⁻¹	ChemAxon
Polarizability	9.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-f9c91d446ea07605419a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-977e355dc25f96907d7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-9000000000-7fbebdd73428e6aa1542	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-efde9484329b87cac536	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4900000000-efd53f52cce22e3ba76d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-2d9a0decfdc0fb59dd41	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004r-9100000000-647503adccf7181af269	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

18809

PubChem Compound ID

5280970

Kegg Compound ID

C06610

YMDB ID

Not Available

ECMDB ID

M2MDB004939

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(1Z)-1,3-dichloroprop-1-ene (CHEM046157)

Structure for CHEM046157: (1Z)-1,3-dichloroprop-1-ene