ContaminantDB: (E)-2-chloro-3-(dichloromethyl)-4-oxobutenoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 02:36:21 UTC

Update Date

2016-10-28 10:01:33 UTC

Accession Number

CHEM020947

Identification

Common Name

(E)-2-chloro-3-(dichloromethyl)-4-oxobutenoic 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
(e)-2-Chloro-3-(dichloromethyl)-4-oxobutenoate	Generator
e-MX	MeSH
2-Chloro-3-(dichloromethyl)-4-oxobutenoic acid	MeSH
(2E)-2,4,4-Trichloro-3-formylbut-2-enoate	Generator

Chemical Formula

C₅H₃Cl₃O₃

Average Molecular Mass

217.430 g/mol

Monoisotopic Mass

215.915 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2E)-2,4,4-trichloro-3-formylbut-2-enoic acid

Traditional Name

(2E)-2,4,4-trichloro-3-formylbut-2-enoic acid

SMILES

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

InChI Identifier

InChI=1S/C5H3Cl3O3/c6-3(5(10)11)2(1-9)4(7)8/h1,4H,(H,10,11)/b3-2+

InChI Key

BYYQBAWEAGLGPF-NSCUHMNNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Halogenated fatty acids

Alternative Parents

Substituents

Branched fatty acid
Halogenated fatty acid
Unsaturated fatty acid
Alpha,beta-unsaturated aldehyde
Alpha-halocarboxylic acid
Alpha-halocarboxylic acid or derivatives
Enal
Vinylogous halide
Chloroalkene
Carboxylic acid derivative
Carboxylic acid
Haloalkene
Vinyl halide
Monocarboxylic acid or derivatives
Vinyl chloride
Alkyl chloride
Carbonyl group
Aldehyde
Alkyl halide
Organic oxygen compound
Organic oxide
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
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	0.38 g/L	ALOGPS
logP	1.64	ALOGPS
logP	1.33	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.15	ChemAxon
pKa (Strongest Basic)	-8.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	42.71 m³·mol⁻¹	ChemAxon
Polarizability	16.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0790000000-aaac07286389a0bed110	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-7490000000-3767f8828ba1c48691a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-1900000000-044b39d4d2b45657c82f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03k9-1790000000-3896b2bebc3d13810efb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-1790000000-7156d22eef6ec2f6b354	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-6900000000-7e95eeb0a8dd6fcc97e1	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

3034383

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

(E)-2-chloro-3-(dichloromethyl)-4-oxobutenoic acid (CHEM020947)

Structure for CHEM020947: (E)-2-chloro-3-(dichloromethyl)-4-oxobutenoic acid