Cetrimonium chloride (CHEM009400)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:04:16 UTC
Update Date2016-10-28 10:02:02 UTC
Accession NumberCHEM009400
Identification
Common NameCetrimonium chloride
ClassSmall Molecule
DescriptionThe organic chloride salt of cetyltrimethylammonium.
Contaminant Sources
  • Cosmetic Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Arquad 16-50ChEBI
Cetrimonium chlorideChEBI
Cetyl trimethyl ammonium chlorideChEBI
Cetyl(trimethyl)ammonium chlorideChEBI
CTACChEBI
Hexadecyl(trimethyl)ammonium chlorideChEBI
N,N,N-Trimethyl-1-hexadecanaminium chlorideChEBI
Palmityltrimethylammonium chlorideChEBI
Trimethylcetylammonium chlorideChEBI
Trimethylhexadecylammonium chlorideChEBI
SurfaktivoKegg
Hexadecyltrimethylammonium bromideMeSH
CetriminiumMeSH
Cetyltrimethylammonium bromideMeSH
Cetrimonium methosulfateMeSH
Cetrimonium monosulfateMeSH
Hexadecyl trimethyl ammonium bromideMeSH
Hexadecyltrimethylammonium octylsulfonateMeSH
CetavlonMeSH
Octylsulfonate, hexadecyltrimethylammoniumMeSH
CTABMeSH
1-Hexadecyltrimethylammonium chlorideMeSH
Cetrimonium methyl sulfateMeSH
Cetrimonium bromideMeSH
Hexadecyl(trimethyl)azaniumMeSH
HTAB CPDMeSH
CetrimoniumMeSH
CTAOHMeSH
Cetrimonium hydroxideMeSH
CetrimideMeSH
Cetrimonium iodideMeSH
Cetyltrimethylammonium chlorideMeSH
Chemical FormulaC19H42ClN
Average Molecular Mass320.000 g/mol
Monoisotopic Mass319.301 g/mol
CAS Registry Number112-02-7
IUPAC Namehexadecyltrimethylazanium chloride
Traditional Namecetyl-trimethyl-ammonium chloride
SMILES[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C
InChI IdentifierInChI=1S/C19H42N.ClH/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 KeyWOWHHFRSBJGXCM-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 chloride 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 Solubility6.3e-06 g/LALOGPS
logP1.84ALOGPS
logP2.69ChemAxon
logS-7.7ALOGPS
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, Positivesplash10-00di-0229000000-054d94d03fa8a098807cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-4942000000-2c00ba25c0ce5ecf3d72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9730000000-ebff836c1dd5a40dfae8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0019000000-501820857feef99bbc68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1059000000-cc49537e8f60a7275550Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6v-3590000000-a764efc8c8d4cfe4be80Spectrum
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 IDDBSALT001770
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 LinkNot Available
Chemspider IDNot Available
ChEBI ID53581
PubChem Compound ID8154
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=16112676
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21850311
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22149605
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22440666
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22805227
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23072317
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23303088
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23325721
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=23771497
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=23934938
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=24001670
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=7526642
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=8287131