ContaminantDB: 3,3-Dichloropropenoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 02:32:28 UTC

Update Date

2016-10-28 10:01:18 UTC

Accession Number

CHEM020882

Identification

Common Name

3,3-Dichloropropenoic acid

Class

Small Molecule

Description

Contaminant Sources

Disinfection Byproducts

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
3,3-Dichloroacrylate	Generator

Chemical Formula

C₃H₂Cl₂O₂

Average Molecular Mass

140.950 g/mol

Monoisotopic Mass

139.943 g/mol

CAS Registry Number

Not Available

IUPAC Name

3,3-dichloroprop-2-enoic acid

Traditional Name

3,3-dichloroprop-2-enoic acid

SMILES

OC(=O)C=C(Cl)Cl

InChI Identifier

InChI=1S/C3H2Cl2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)

InChI Key

HYODZVPUCNBWNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Acrylic acids and derivatives

Direct Parent

Acrylic acids and derivatives

Alternative Parents

Substituents

Acrylic acid or derivatives
Vinylogous halide
Ketene acetal or derivatives
Carboxylic acid
Monocarboxylic acid or derivatives
Vinyl chloride
Vinyl halide
Haloalkene
Chloroalkene
Organooxygen compound
Organochloride
Organic oxygen compound
Organic oxide
Carbonyl group
Organohalogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Halogenated fatty acids (LMFA01090073 )

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	5.65 g/L	ALOGPS
logP	1.35	ALOGPS
logP	1.29	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.69 m³·mol⁻¹	ChemAxon
Polarizability	10.53 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	splash10-006x-0900000000-025e83ce6e1865f51ec2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-0900000000-f80e7bb3ccd2e4b5fc7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ow-9300000000-6a6daafce34aa09d7ab1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-1156afbb9f9ee29d876c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-46c641c6aaf15ac1b9a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-2900000000-5d7e2a141ae65b89c652	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

Not Available

PubChem Compound ID

15272

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3,3-Dichloropropenoic acid (CHEM020882)

Structure for CHEM020882: 3,3-Dichloropropenoic acid