ContaminantDB: (2S)-1,2-Dichloropropane

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

Record Information

Version

1.0

Creation Date

2016-11-21 20:30:12 UTC

Update Date

2016-11-21 20:30:12 UTC

Accession Number

CHEM055746

Identification

Common Name

(2S)-1,2-Dichloropropane

Class

Small Molecule

Description

A 1,2-dichloropropane that has S configuration.

Contaminant Sources

Sludge Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-1,2-DCP	ChEBI
(2S)-alpha,beta-Dichloropropane	ChEBI
(2S)-alpha,beta-Propylene dichloride	ChEBI
(2S)-Propylene dichloride	ChEBI
(2S)-a,b-Dichloropropane	Generator
(2S)-Α,β-dichloropropane	Generator
(2S)-a,b-Propylene dichloride	Generator
(2S)-Α,β-propylene dichloride	Generator

Chemical Formula

C₃H₆Cl₂

Average Molecular Mass

112.986 g/mol

Monoisotopic Mass

111.985 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S)-1,2-dichloropropane

Traditional Name

(2S)-1,2-dichloropropane

SMILES

[H][C@@](C)(Cl)CCl

InChI Identifier

InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m0/s1

InChI Key

KNKRKFALVUDBJE-VKHMYHEASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organochlorides

Sub Class

Not Available

Direct Parent

Organochlorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organochloride
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	2.11 g/L	ALOGPS
logP	2.13	ALOGPS
logP	1.92	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	25.07 m³·mol⁻¹	ChemAxon
Polarizability	10.3 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-2900000000-cfd45aa447b8933178fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2900000000-f5f751c9b0e590144c47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01tc-9000000000-710404335f35550e43a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-a72ab13f3ff374a4e94f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-0e94e34f3999e53b77a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-642b87f8957c334ae58a	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

142471

PubChem Compound ID

17753912

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=28527381

(2S)-1,2-Dichloropropane (CHEM055746)

Structure for CHEM055746: (2S)-1,2-Dichloropropane