ContaminantDB: Cetalkonium chloride

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:08:40 UTC

Update Date

2016-11-09 01:14:02 UTC

Accession Number

CHEM009647

Identification

Common Name

Cetalkonium chloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Zettyn	Kegg
Cetalkonium chloride	MeSH
Cetyldimethylbenzylammonium chloride	MeSH
Benzyldimethyl-N-hexadecylammonium chloride	MeSH
Bonjela	MeSH

Chemical Formula

C₂₅H₄₆ClN

Average Molecular Mass

396.100 g/mol

Monoisotopic Mass

395.332 g/mol

CAS Registry Number

122-18-9

IUPAC Name

benzyl(hexadecyl)dimethylazanium chloride

Traditional Name

benzyl(hexadecyl)dimethylazanium chloride

SMILES

[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1

InChI Key

SXPWTBGAZSPLHA-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyldimethylbenzylammonium chlorides. These are organic compounds consisting of a quaternary ammonium group substituted with a benzyl group, two methyl groups as well as an alkyl chain. These compounds also contain a chlorine ion and have the general structure R1[N+](CH3)(CH3)R2.[Cl-], where R1 = benzyl group and R2 = alkyl chain.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Alkyldimethylbenzylammonium halides

Direct Parent

Alkyldimethylbenzylammonium chlorides

Alternative Parents

Substituents

Alkyldimethylbenzylammonium chloride
Phenylmethylamine
Benzylamine
Aralkylamine
Tetraalkylammonium salt
Quaternary ammonium salt
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic chloride salt
Organic salt
Organonitrogen compound
Amine
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	3.6e-06 g/L	ALOGPS
logP	3.87	ALOGPS
logP	4.41	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	18.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	129.6 m³·mol⁻¹	ChemAxon
Polarizability	49.61 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	splash10-0002-1139000000-f05aadbea34a1c6459a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-5923000000-ca652d0952495e32af76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9600000000-67285e8be171309ff599	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-d2583db7228e4feb2e2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0928000000-5c5b27a4cbd6858ae156	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zor-2950000000-af0475b09955ef2dc229	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

DBSALT001776

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

31202

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

Cetalkonium chloride (CHEM009647)

Structure for CHEM009647: Cetalkonium chloride