ContaminantDB: 2-chloro-trans-dienelactone

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:44:34 UTC

Update Date

2016-11-09 01:22:33 UTC

Accession Number

CHEM041901

Identification

Common Name

2-chloro-trans-dienelactone

Class

Small Molecule

Description

The conjugate base of trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide; major species at pH 7.3.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
trans-2-Chloro-4-carboxylatomethylenebut-2-en-1,4-olide	ChEBI
trans-2-Chloro-4-carboxylatomethylenebut-2-en-1,4-olide anion	ChEBI
trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide	ChEBI

Chemical Formula

C₆H₂ClO₄

Average Molecular Mass

173.530 g/mol

Monoisotopic Mass

172.965 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[(2Z)-4-chloro-5-oxo-2,5-dihydrofuran-2-ylidene]acetate

Traditional Name

2-[(2Z)-4-chloro-5-oxofuran-2-ylidene]acetate

SMILES

[H]\C(C([O-])=O)=C1\OC(=O)C(Cl)=C1

InChI Identifier

InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2-

InChI Key

ADSGHWJRPOXXTD-IHWYPQMZSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Dicarboxylic acid or derivatives
Enol ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Chloroalkene
Vinyl chloride
Vinyl halide
Haloalkene
Carbonyl group
Organohalogen compound
Organochloride
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid anion (CHEBI:57891 )

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	8.41 g/L	ALOGPS
logP	1.05	ALOGPS
logP	0.57	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.95 m³·mol⁻¹	ChemAxon
Polarizability	13.74 Å³	ChemAxon
Number of Rings	1	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, Negative	splash10-004i-1900000000-11155b679defef5dea3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-1f9229e5438470eddfc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9300000000-db4d4644aa9b2a94d495	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

HMDB0304065

FooDB ID

FDB030329

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

7822202

ChEBI ID

57891

PubChem Compound ID

Not Available

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

2-chloro-trans-dienelactone (CHEM041901)

Structure for CHEM041901: 2-chloro-trans-dienelactone