Record Information
Version1.0
Creation Date2014-09-11 05:17:46 UTC
Update Date2016-11-09 01:09:13 UTC
Accession NumberCHEM003771
Identification
Common NameCetyl-Trimethyl-Ammonium
ClassSmall Molecule
DescriptionCetyl-Trimethyl-Ammonium, Cetrimonium, cetyl trimethylammonium, or hexadecyltrimethylammonium is a quaternary ammonium cation whose bromide and chloride salts are used as antiseptics.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Antiseptic Agent
  • Household Toxin
  • Industrial/Workplace Toxin
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
ValueSource
CETYL-trimethyl-ammoniumChEBI
CetyltrimethylammoniumChEBI
Cetyltrimethylammonium cationChEBI
HexadecyltrimethylammoniumChEBI
Hexadecyltrimethylammonium ionChEBI
N,N,N-Trimethyl-1-hexadecanaminiumChEBI
TrimethylhexadecylammoniumChEBI
Trimethylhexadecylammonium ionChEBI
CetrimoniumChEBI
1-Hexadecyltrimethylammonium chlorideMeSH
CetavlonMeSH
Cetrimonium bromideMeSH
Cetrimonium methyl sulfateMeSH
Cetyltrimethylammonium bromideMeSH
CTABMeSH
HTAB CPDMeSH
Cetrimonium iodideMeSH
Hexadecyl trimethyl ammonium bromideMeSH
Hexadecyltrimethylammonium bromideMeSH
Hexadecyltrimethylammonium octylsulfonateMeSH
CetrimideMeSH
CetriminiumMeSH
Cetrimonium chlorideMeSH
Hexadecyl(trimethyl)azaniumMeSH
CTAOHMeSH
Cetrimonium hydroxideMeSH
Cetrimonium monosulfateMeSH
Cetyltrimethylammonium chlorideMeSH
Cetrimonium methosulfateMeSH
Octylsulfonate, hexadecyltrimethylammoniumMeSH
Chemical FormulaC19H42N
Average Molecular Mass284.544 g/mol
Monoisotopic Mass284.332 g/mol
CAS Registry Number57-09-0
IUPAC Namehexadecyltrimethylazanium
Traditional Namecetyl-trimethyl-ammonium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C
InChI IdentifierInChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1
InChI KeyRLGQACBPNDBWTB-UHFFFAOYSA-N
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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentTetraalkylammonium salts
Alternative Parents
Substituents
  • Tetraalkylammonium salt
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point240°C
Boiling PointNot Available
Solubility1E+005 mg/L
Predicted Properties
PropertyValueSource
Water Solubility5.2e-06 g/LALOGPS
logP2.48ALOGPS
logP2.69ChemAxon
logS-7.8ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity104.99 m³·mol⁻¹ChemAxon
Polarizability41.09 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9640000000-9788151c24f58600b647Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesCetyl-Trimethyl-Ammonium, Cetrimonium, cetyl trimethylammonium, or hexadecyltrimethylammonium is a quaternary ammonium cation whose bromide and chloride salts are used as antiseptics.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB01718
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCetrimonium
Chemspider IDNot Available
ChEBI ID39561
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11999517
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18762921
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24020648
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=5758558