Quaternium-10 (CHEM002606)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (1)XML
Record Information
Version1.0
Creation Date2009-11-28 22:59:12 UTC
Update Date2016-10-28 10:03:20 UTC
Accession NumberCHEM002606
Identification
Common NameQuaternium-10
ClassSmall Molecule
DescriptionQuaternium-10 is a quaternary ammonium salt found in numerous cosmetics. Its toxicity is due to its ability to act as a nitrosating agent, releasing potentially carcinogenic nitrosamines. (6)
Contaminant Sources
  • Cosmetic Chemicals
  • HPV EPA Chemicals
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Cosmetic Toxin
  • Household Toxin
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Octadecanaminium, N,N,N-trimethyl-, chlorideKegg
OctadecyltrimethylammoniumMeSH
Octadecyl trimethyl ammonium chlorideMeSH
TrimethyloctadecylammoniumMeSH
StearyltrimethylammoniumMeSH
Stearyltrimethylammonium acetateMeSH
Stearyltrimethylammonium monomesylateMeSH
Stearyltrimethylammonium octadecanoateMeSH
Stearyltrimethylammonium tetrafluoroborate(1-)MeSH
Stearyltrimethylammonium 1-methylethylsulfateMeSH
Stearyltrimethylammonium dimethylphosphateMeSH
Stearyltrimethylammonium methylsulfateMeSH
STMA-CMeSH
Stearyltrimethylammonium chlorideMeSH
Stearyltrimethylammonium monoperchlorateMeSH
Stearyltrimethylammonium bromideMeSH
Stearyltrimethylammonium iodideMeSH
Stearyltrimethylammonium mononitrateMeSH
Chemical FormulaC21H46ClN
Average Molecular Mass348.050 g/mol
Monoisotopic Mass347.332 g/mol
CAS Registry Number80702-43-8
IUPAC Nametrimethyl(octadecyl)azanium chloride
Traditional Nametrimethyl(octadecyl)azanium chloride
SMILES[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C
InChI IdentifierInChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1
InChI KeyVBIIFPGSPJYLRR-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
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 PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.7e-06 g/LALOGPS
logP2.56ALOGPS
logP3.58ChemAxon
logS-7.9ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity114.19 m³·mol⁻¹ChemAxon
Polarizability45.42 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, Positivesplash10-0002-0229000000-dc61be2fd64bb7a69543Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0592-4973000000-f0dd50a8989c4ab6cc57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9880000000-42b5556e1dc2b8ac8a33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0019000000-d7eac31d26c380fbeec2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-1069000000-9b66c131b9e7ae528ceeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-3491000000-ad6789bde30e4dc65e5dSpectrum
Toxicity Profile
Route of ExposureOral (3) ; inhalation (3) ; dermal (5)
Mechanism of ToxicityWhile quaternium-10 itself is not toxic, it is a nitrosating agent. Nitrosating agents may decompose and/or react to cause nitrosamine contamination. Nitrosamines are produced from secondary amines and amides in the presence of nitrite ions and are believed to be carcinogenic. Once in the body, nitrosamines are activated by cytochrome P-450 enzymes. They are then believed to induce their carcinogenic effects by forming DNA adducts at the N- and O-atoms. (5, 6, 1, 2, 3)
MetabolismNitrosamines can enter the body via ingestion, inhalation, or dermal contact. Once in the body, nitrosamines are metabolized by cytochrome P-450 enzymes, which essentially activates them into carcinogens. (1, 2)
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not listed by IARC. Certain nitrosamines are classified by IARC as either probably or possibly carcinogenic to humans (Groups 2A and 2B, respectively). (4)
Uses/SourcesQuaternium-10 is a quaternary ammonium salt found in numerous cosmetics. (6)
Minimum Risk LevelNot Available
Health EffectsQuaternium-10 may react to produce nitrosamines, which are believed to be carcinogenic. (6)
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
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 IDNot Available
PubChem Compound ID8155
Kegg Compound IDC18371
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available