ContaminantDB: Mexiletene hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:19:54 UTC

Update Date

2016-11-09 01:15:49 UTC

Accession Number

CHEM018551

Identification

Common Name

Mexiletene hydrochloride

Class

Small Molecule

Description

A hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-1-Methyl-2-(2,6-xylyloxy)ethylamine hydrochloride	ChEBI
1-(2,6-Dimethylphenoxy)-2-aminopropane hydrochloride	ChEBI
1-(2,6-Dimethylphenoxy)-2-propanamine hydrochloride	ChEBI
1-Methyl-2-(2,6-xylyloxy)ethylamine hydrochloride	ChEBI
1-Methyl-2-(2,6-xylyloxy)ethylammonium chloride	ChEBI
Mexiletine HCL	ChEBI
Mexitil	ChEBI
Mexityl	MeSH
Mexitil PL	MeSH
Mexiletene	MeSH
Novo mexiletine	MeSH
Novo-mexiletine	MeSH
Mexiletine	MeSH
Novopharm brand OF mexiletine hydrochloride	MeSH
Boehringer ingelheim brand OF mexiletine hydrochloride	MeSH

Chemical Formula

C₁₁H₁₈ClNO

Average Molecular Mass

215.720 g/mol

Monoisotopic Mass

215.108 g/mol

CAS Registry Number

5370-01-4

IUPAC Name

1-(2,6-dimethylphenoxy)propan-2-amine hydrochloride

Traditional Name

1-(2,6-dimethylphenoxy)propan-2-amine hydrochloride

SMILES

Cl.CC(N)COC1=C(C)C=CC=C1C

InChI Identifier

InChI=1S/C11H17NO.ClH/c1-8-5-4-6-9(2)11(8)13-7-10(3)12;/h4-6,10H,7,12H2,1-3H3;1H

InChI Key

NFEIBWMZVIVJLQ-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
M-xylene
Xylene
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Hydrochloride
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydrochloride (CHEBI:6917 )

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	0.54 g/L	ALOGPS
logP	2.17	ALOGPS
logP	2.46	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	9.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.25 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.97 m³·mol⁻¹	ChemAxon
Polarizability	21.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0pb9-4910100000-d68f8a81bf1e95721a03	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0pb9-4910100000-d68f8a81bf1e95721a03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-0eb96eb36af60aef8431	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-0eb96eb36af60aef8431	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0090000000-0eb96eb36af60aef8431	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-cff9fedbe9710ec21166	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-cff9fedbe9710ec21166	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0090000000-cff9fedbe9710ec21166	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

DBSALT000449

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

Mexiletine

Chemspider ID

Not Available

ChEBI ID

6917

PubChem Compound ID

21467

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

Mexiletene hydrochloride (CHEM018551)

Structure for CHEM018551: Mexiletene hydrochloride