ContaminantDB: Chlorphenesin carbamate

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:38:50 UTC

Update Date

2016-11-09 01:15:26 UTC

Accession Number

CHEM016628

Identification

Common Name

Chlorphenesin carbamate

Class

Small Molecule

Description

The carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1,2-Propanediol-3-(p-chlorophenoxy)-1-carbamate	ChEBI
3-(4-Chlorophenoxy)-1,2-propanediol-1-carbamate	ChEBI
3-(p-Chlorophenoxy)-1,2-propanediol 1-carbamate	ChEBI
3-(p-Chlorophenoxy)-2-hydroxypropyl carbamate	ChEBI
Carbamic acid 3-(p-chlorophenoxy)-2-hydroxypropyl ester	ChEBI
Maolate	Kegg
1,2-Propanediol-3-(p-chlorophenoxy)-1-carbamic acid	Generator
3-(4-Chlorophenoxy)-1,2-propanediol-1-carbamic acid	Generator
3-(p-Chlorophenoxy)-1,2-propanediol 1-carbamic acid	Generator
3-(p-Chlorophenoxy)-2-hydroxypropyl carbamic acid	Generator
Carbamate 3-(p-chlorophenoxy)-2-hydroxypropyl ester	Generator
Maolic acid	Generator
Chlorphenesin carbamic acid	Generator
[3-(4-Chlorophenoxy)-2-hydroxypropyl] carbamic acid	Generator
Chlorphenesin carbamate	MeSH

Chemical Formula

C₁₀H₁₂ClNO₄

Average Molecular Mass

245.660 g/mol

Monoisotopic Mass

245.045 g/mol

CAS Registry Number

886-74-8

IUPAC Name

1-(4-chlorophenoxy)-3-(C-hydroxycarbonimidoyloxy)propan-2-ol

Traditional Name

rinlaxer

SMILES

OC(COC(O)=N)COC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)

InChI Key

SKPLBLUECSEIFO-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
Carbamic acid ester
Secondary alcohol
Carbonic acid derivative
Ether
Alcohol
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:3643 )
secondary alcohol (CHEBI:3643 )
monochlorobenzenes (CHEBI:3643 )

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	0.39 g/L	ALOGPS
logP	0.22	ALOGPS
logP	-0.65	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
pKa (Strongest Basic)	11.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.77 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.61 m³·mol⁻¹	ChemAxon
Polarizability	23.63 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, Positive	splash10-01ot-5490000000-f2952ed86344ff5a3923	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00n0-3940000000-8ad6c801542a26e54fe7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01r6-9600000000-285a0437127f92b12589	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9220000000-8f5dc53316c8f080ee53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9500000000-dc36bbf9282dac2eda1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-8900000000-2eae8ae5b65b65445efb	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

DBSALT001343

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

Chlorphenesin

Chemspider ID

Not Available

ChEBI ID

3643

PubChem Compound ID

2724

Kegg Compound ID

C07930

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Chlorphenesin carbamate (CHEM016628)

Structure for CHEM016628: Chlorphenesin carbamate