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Record Information
Version1.0
Creation Date2009-11-19 01:38:02 UTC
Update Date2016-11-09 01:08:54 UTC
Accession NumberCHEM002592
Identification
Common NameAmmonium laureth sulfate
ClassSmall Molecule
DescriptionAmmonium laureth sulfate is a surfactant often found in shampoos. It can be mildly irritating. (4)
Contaminant Sources
  • T3DB toxins
Contaminant Type
  • Cosmetic Toxin
  • Ester
  • Ether
  • Household Toxin
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
ValueSource
Ammonium laureth sulfuric acidGenerator
Ammonium laureth sulphateGenerator
Ammonium laureth sulphuric acidGenerator
Chemical FormulaC14H33NO5S
Average Molecular Mass327.481 g/mol
Monoisotopic Mass327.208 g/mol
CAS Registry Number32612-48-9
IUPAC Name[2-(dodecyloxy)ethoxy]sulfonic acid amine
Traditional Name2-(dodecyloxy)ethoxysulfonic acid amine
SMILESN.CCCCCCCCCCCCOCCOS(O)(=O)=O
InChI IdentifierInChI=1S/C14H30O5S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);1H3
InChI KeyOPVLOHUACNWTQT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid monoesters
Alternative Parents
Substituents
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Ether
  • Dialkyl ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP4.37ChemAxon
pKa (Strongest Acidic)-1.7ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity79.98 m³·mol⁻¹ChemAxon
Polarizability36.87 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-de489830afe94a76ae9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-de489830afe94a76ae9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0009000000-de489830afe94a76ae9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-52bb27867d9aa8ce2df3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-52bb27867d9aa8ce2df3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0009000000-52bb27867d9aa8ce2df3View in MoNA
Toxicity Profile
Route of ExposureOral (3) ; inhalation (3) ; dermal (5)
Mechanism of ToxicityWhile ammonium laureth sulfate 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). (7)
Uses/SourcesAmmonium laureth sulfate is a surfactant often found in shampoos. (4)
Minimum Risk LevelNot Available
Health EffectsAmmonium laureth sulfate itself only causes mild irritation. However, it may react to produce nitrosamines, which are believed to be carcinogenic. (4, 6)
SymptomsAmmonium laureth sulfate can cause mild irritation. (4)
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available