ContaminantDB: Ethyl 7-chloro-2-oxoheptanoate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-22 07:28:08 UTC

Update Date

2026-08-25 12:58:18 UTC

Accession Number

CHEM020826

Identification

Common Name

Ethyl 7-chloro-2-oxoheptanoate

Class

Small Molecule

Description

Ethyl 7-chloro-2-oxoheptanoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This lipid and lipid-like molecule has the chemical formula C9H15ClO3 and an average molecular weight of 206.67 g/mol.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 7-chloro-2-oxoheptanoic acid	Generator

Chemical Formula

C₉H₁₅ClO₃

Average Molecular Mass

206.670 g/mol

Monoisotopic Mass

206.071 g/mol

CAS Registry Number

78834-75-0

IUPAC Name

ethyl 7-chloro-2-oxoheptanoate

Traditional Name

ethyl 7-chloro-2-oxoheptanoate

SMILES

CCOC(=O)C(=O)CCCCCCl

InChI Identifier

InChI=1S/C9H15ClO3/c1-2-13-9(12)8(11)6-4-3-5-7-10/h2-7H2,1H3

InChI Key

YJJLIIMRHGRCFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha-keto acid
Keto acid
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alkyl chloride
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
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	0.19 g/L	ALOGPS
logP	2.27	ALOGPS
logP	2.75	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	17.93	ChemAxon
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	50.92 m³·mol⁻¹	ChemAxon
Polarizability	21.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0a4i-1960000000-f0eec59658f7a05ab242	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4m-5910000000-f2d9eb7d1c26fe9f3cff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-9f09d687a647dc989052	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-5970000000-19943abc9edb4d48282f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-6910000000-e084dae126a77a94668f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9200000000-63ab0f1475638f225129	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

3018793

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

Ethyl 7-chloro-2-oxoheptanoate (CHEM020826)

Structure for CHEM020826: Ethyl 7-chloro-2-oxoheptanoate