ContaminantDB: Tocainide

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:24:38 UTC

Update Date

2016-11-09 01:17:27 UTC

Accession Number

CHEM022225

Identification

Common Name

Tocainide

Class

Small Molecule

Description

An antiarrhythmic agent which exerts a potential- and frequency-dependent block of sodium channels.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-2',6'-propionoxylidide	ChEBI
2-Amino-N-(2,6-dimethylphenyl)propanamide	ChEBI
2-Amino-N-(2,6-dimethylphenyl)propionamid	ChEBI
Alanyl-2,6-xylidide	ChEBI
Tocainida	ChEBI
Tocainidum	ChEBI
AstraZeneca brand OF tocainide hydrochloride	HMDB
Tocainide hydrochloride	HMDB
Tocainide monohdyrochloride, (R)-isomer	HMDB
Tocainide monohydrobromide, (R)-isomer	HMDB
Tocainide monohydrochloride	HMDB
Tocainide, (+-)-isomer	HMDB
Tocainide, (R)-isomer	HMDB
Tocainide, (S)-isomer	HMDB
Tonocard	HMDB
Tocainide monohydrochloride, (+-)-isomer	HMDB
Tocainide monohydrochloride, (S)-isomer	HMDB
Xylotocan	HMDB
Hydrochloride, tocainide	HMDB

Chemical Formula

C₁₁H₁₆N₂O

Average Molecular Mass

192.258 g/mol

Monoisotopic Mass

192.126 g/mol

CAS Registry Number

41708-72-9

IUPAC Name

2-amino-N-(2,6-dimethylphenyl)propanamide

Traditional Name

tocainide

SMILES

CC(N)C(=O)NC1=C(C)C=CC=C1C

InChI Identifier

InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)

InChI Key

BUJAGSGYPOAWEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

m-Xylenes

Alternative Parents

Substituents

M-xylene
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:9611 )

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	1.6 g/L	ALOGPS
logP	0.55	ALOGPS
logP	1.88	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	13.65	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.86 m³·mol⁻¹	ChemAxon
Polarizability	21.59 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9700000000-90d7f8cfadbf5c481615	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004i-0510000090-3faef8c50f47e62f2ac1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00dl-0900000000-e3e09337d1b754b4c59c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-9400000000-578c55abffed08967f95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-1900000000-c7d5dc77b594bd4bfb29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-8900000000-54724c25ef578bc89366	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9500000000-794c0ef462fb9d8c4369	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-700b3726d7cb4618c003	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-2900000000-4e4c7ecdb9ff631f04ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-3900000000-01c23922110972f5982f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0900000000-32ecf76928a4f2d8612f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9800000000-6806af9483651aae91f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-39dc3374e1a4d42414ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-4dd4451b1f851e3d0321	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1900000000-6ddceb9e7f7ebd980bdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-4900000000-2d6249a6af4ddf806fba	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

DB01056

HMDB ID

HMDB0015189

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12543515

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=9989796

Tocainide (CHEM022225)

Structure for CHEM022225: Tocainide