ContaminantDB: Clofexamide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:43:59 UTC

Update Date

2016-11-09 01:15:54 UTC

Accession Number

CHEM018981

Identification

Common Name

Clofexamide

Class

Small Molecule

Description

Clofexamide (or amichlophene) is an antidepressant that was a component of the drug combination clofezone, the other being the nonsteroidal anti-inflammatory drug (NSAID) phenylbutazone. Clofezone was used to treat joint and muscular pain, but is not marketed any more.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Clofexamide monohydrochloride	MeSH
Amichlophene	MeSH
IEM 455	MeSH
2-(4-Chlorophenoxy)-N-[2-(diethylamino)ethyl]ethanimidate	Generator

Chemical Formula

C₁₄H₂₁ClN₂O₂

Average Molecular Mass

284.780 g/mol

Monoisotopic Mass

284.129 g/mol

CAS Registry Number

1223-36-5

IUPAC Name

2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]ethanimidic acid

Traditional Name

2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]ethanimidic acid

SMILES

CCN(CC)CCN=C(O)COC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H21ClN2O2/c1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)

InChI Key

UORGKWWJEQDTGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Carbonyl group
Organic oxide
Organopnictogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.17 g/L	ALOGPS
logP	2.82	ALOGPS
logP	0.13	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.58	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	78.17 m³·mol⁻¹	ChemAxon
Polarizability	31.07 Å³	ChemAxon
Number of Rings	1	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	splash10-014r-1940000000-a5c7f0ac5b9f7c313536	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gbc-6920000000-e251c36e2dfb26b963eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9200000000-c5a8246b14b2b9694ed3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0890000000-6ef583ee89311abf3e95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1910000000-a9f3832d01dfeef3b872	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-5900000000-2d9ac18e1126be8d54d3	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

Clofexamide

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

28554

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

Clofexamide (CHEM018981)

Structure for CHEM018981: Clofexamide