Cetrimonium Bromide (CHEM021003)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 02:50:49 UTC
Update Date2016-10-28 10:02:02 UTC
Accession NumberCHEM021003
Identification
Common NameCetrimonium Bromide
ClassSmall Molecule
DescriptionThe organic bromide salt that is the bromide salt of cetyltrimethylammonium; one of the components of the topical antiseptic cetrimide.
Contaminant Sources
  • Cosmetic Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
BromatChEBI
Bromure de cetrimoniumChEBI
Bromuro de cetrimonioChEBI
Cee deeChEBI
CentimideChEBI
CetabChEBI
CetrimideChEBI
Cetrimonii bromidumChEBI
Cetrimonium bromideChEBI
Cetyl trimethyl ammonium bromideChEBI
CTABChEBI
CtmabChEBI
Hexadecyl-trimethyl-ammonium; bromideChEBI
Hexadecyltrimethylammonium bromideChEBI
N,N,N-Trimethyl-1-hexadecanaminium bromideChEBI
N,N,N-Trimethylcetylammonium bromideChEBI
N-Cetyltrimethylammonium bromideChEBI
N-Hexadecyl-N,N,N-trimethylammonium bromideChEBI
N-Hexadecyltrimethylammonium bromideChEBI
Palmityltrimethyl ammonium bromideChEBI
Trimethylcetylammonium bromideChEBI
Trimethylhexadecylammonium bromideChEBI
Hexadecanyltrimethylammonium bromideKegg
CetrimoniumMeSH
Hexadecyltrimethylammonium octylsulfonateMeSH
1-Hexadecyltrimethylammonium chlorideMeSH
CetavlonMeSH
Cetrimonium chlorideMeSH
CetriminiumMeSH
HTAB CPDMeSH
Hexadecyl(trimethyl)azaniumMeSH
Cetrimonium iodideMeSH
Hexadecyl trimethyl ammonium bromideMeSH
Cetrimonium methyl sulfateMeSH
CTAOHMeSH
Octylsulfonate, hexadecyltrimethylammoniumMeSH
Cetrimonium hydroxideMeSH
Cetrimonium monosulfateMeSH
Cetyltrimethylammonium chlorideMeSH
Cetrimonium methosulfateMeSH
Cetyltrimethylammonium bromideMeSH
Hexadecyl-trimethyl-ammonium
bromide
Chemical FormulaC19H42BrN
Average Molecular Mass364.456 g/mol
Monoisotopic Mass363.250 g/mol
CAS Registry NumberNot Available
IUPAC Namehexadecyltrimethylazanium bromide
Traditional Namecetyl-trimethyl-ammonium bromide
SMILES[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C
InChI IdentifierInChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1
InChI KeyLZZYPRNAOMGNLH-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.
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 bromide salt
  • Organic salt
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.4e-05 g/LALOGPS
logP1.92ALOGPS
logP2.69ChemAxon
logS-7.4ALOGPS
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 LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0229000000-6b933e9e11fd2dcd5dd7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4933000000-7efdfb2db761156b5ca3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kml-9721000000-7c17437dc532cad89febSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-04e4150b02560ef0555aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0109000000-1613b3d4d7ede7996ceeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9i-0894000000-626fa69f6306380b5876Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT001769
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCTAB
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCetrimonium_bromide
Chemspider IDNot Available
ChEBI ID3567
PubChem Compound ID5974
Kegg Compound IDC11275
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10669577
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12127527
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=15149689
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=15916434
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=16658142
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=17145794
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=17284452
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=17294516
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=18298942
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=19382783
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=23219565
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=23618346
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=23792315
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=23981419
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=6196640
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=7381846
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=7526642
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=9056367
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=9357523