ContaminantDB: Tetradonium bromide

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:44:46 UTC

Update Date

2016-11-09 01:15:42 UTC

Accession Number

CHEM017921

Identification

Common Name

Tetradonium bromide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tetradecyltrimethylammonium bromide	Kegg
MTAB	Kegg
Cetrimonium hydroxide	MeSH
Cetriminium	MeSH
Cetrimonium	MeSH
Hexadecyltrimethylammonium bromide	MeSH
Tetradecyltrimethylammonium chloride	MeSH
Tetradecyl-trimethylammonium bromide	MeSH
C14QAC	MeSH
HTAB CPD	MeSH
Cetrimonium monosulfate	MeSH
Cetyltrimethylammonium chloride	MeSH
Tetradecyltrimethylammonium hydroxide	MeSH
CTAOH	MeSH
Hexadecyltrimethylammonium octylsulfonate	MeSH
Octylsulfonate, hexadecyltrimethylammonium	MeSH
Cetyltrimethylammonium bromide	MeSH
Cetrimonium methosulfate	MeSH
TDTMA CPD	MeSH
Hexadecyl(trimethyl)azanium	MeSH
Hexadecyl trimethyl ammonium bromide	MeSH
Cetrimide	MeSH
Cetrimonium iodide	MeSH
Cetavlon	MeSH
Tetradecyltrimethylammonium iodide	MeSH
Cetrimonium bromide	MeSH
TTAB CPD	MeSH
Catrimox-14	MeSH
Cetrimonium chloride	MeSH
Tetradecyltrimethylammonium	MeSH
Trimethyl tetradecyl ammonium bromide	MeSH
Trimethyltetradecylammonium bromide	MeSH
Cetrimonium methyl sulfate	MeSH
CTAB	MeSH
Myristyl trimethylammonium bromide	MeSH
Tetradecyltrimethylammonium mesylate	MeSH
1-Hexadecyltrimethylammonium chloride	MeSH
Tetradecyltrimethylammonium oxalate	MeSH

Chemical Formula

C₁₇H₃₈BrN

Average Molecular Mass

336.402 g/mol

Monoisotopic Mass

335.219 g/mol

CAS Registry Number

1119-97-7

IUPAC Name

trimethyl(tetradecyl)azanium bromide

Traditional Name

trimethyl(tetradecyl)azanium bromide

SMILES

[Br-].CCCCCCCCCCCCCC[N+](C)(C)C

InChI Identifier

InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1

InChI Key

CXRFDZFCGOPDTD-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Tetraalkylammonium salts

Alternative Parents

Substituents

Tetraalkylammonium salt
Organopnictogen compound
Hydrocarbon derivative
Organic bromide salt
Organic salt
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic molecular entity (CHEBI:3565 )

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	2.3e-05 g/L	ALOGPS
logP	1.26	ALOGPS
logP	1.8	ChemAxon
logS	-7.2	ALOGPS
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	95.79 m³·mol⁻¹	ChemAxon
Polarizability	36.78 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	splash10-000i-0319000000-07fc46365ff769f4dd9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-4932000000-15380db35c0ec10baf66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kml-9600000000-ca91d194c62316c74c73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0019000000-21a0c17e19ab9fb93fc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0149000000-2b2ee7ffe8b52846a1e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004r-0961000000-162a4955d98d2b534485	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

14250

Kegg Compound ID

C11279

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Tetradonium bromide (CHEM017921)

Structure for CHEM017921: Tetradonium bromide