Ammonium Lauryl Sulfate Chemical Formula

Record Data
Version	two.0
Cosmos Date	2009-11-19 01:38:02 UTC
Update Date	2014-12-24 20:26:xiii UTC
Accession Number	T3D3619
Identification
Common Proper name	Ammonium laureth sulfate
Course	Small-scale Molecule
Description	Ammonium laureth sulfate is a surfactant often constitute in shampoos. Information technology can be mildly irritating. (four)
Compound Type	Cosmetic Toxin Ester Ether Household Toxin Organic Chemical compound Synthetic Chemical compound
Chemical Structure	MOLSDFPDBSMILESInChI
Synonyms	Synonym Ammonium laureth sulfic acid Ammonium laureth sulphate Ammonium laureth sulphic acrid Ammonium laureth-12 sulfate Ammonium laureth-5 sulfate Ammonium laureth-vii sulfate Ammonium laureth-9 sulfate Ammonium lauryl ether sulfate Ammonium polyethylene glycol (450) lauryl ether sulfate Ammonium polyoxyethylene (12) lauryl ether sulfate Ammonium polyoxyethylene (5) lauryl ether sulfate Ammonium polyoxyethylene (7) lauryl ether sulfate PEG-(1-four) Lauryl ether sulfate, ammonium salt PEG-12 Lauryl ether sulfate ammonium salt PEG-5 Lauryl ether sulfate ammonium table salt PEG-seven Lauryl ether sulfate ammonium table salt PEG-nine Lauryl ether sulfate ammonium common salt Polyethylene glycol (5) lauryl ether sulfate ammonium salt Polyethylene Glycol (7) Lauryl Ether Sulfate Ammonium Common salt Polyethylene glycol 450 lauryl ether sulfate ammonium table salt Polyethylene glycol 600 lauryl ether sulfate ammonium salt Polyethylene glycol lauryl ether sulfate ammonium salt Polyoxyethylene (ane-4) lauryl ether sulfate ammonium salt Polyoxyethylene (12) lauryl ether sulfate ammonium salt Polyoxyethylene (5) lauryl ether sulfate ammonium common salt Polyoxyethylene (7) lauryl ether sulfate ammonium table salt Polyoxyethylene (nine) lauryl ether sulfate ammonium table salt Sodium lauryl ether sulfate
Chemical Formula	CfourteenH33NO5S
Average Molecular Mass	327.481 m/mol
Monoisotopic Mass	327.208 g/mol
CAS Registry Number	32612-48-9
IUPAC Proper noun	[ii-(dodecyloxy)ethoxy]sulfonic acid amine
Traditional Name	two-(dodecyloxy)ethoxysulfonic acid amine
SMILES	N.CCCCCCCCCCCCOCCOS(O)(=O)=O
InChI Identifier	InChI=1S/C14H30O5S.H3N/c1-2-three-4-5-6-vii-8-9-10-eleven-12-eighteen-13-14-19-20(15,sixteen)17;/h2-14H2,1H3,(H,15,xvi,17);1H3
InChI Fundamental	InChIKey=OPVLOHUACNWTQT-UHFFFAOYSA-North
Chemical Taxonomy
Description	belongs to the form of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic construction ROS(O)(=O)=O, (R=organyl group).
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Organic sulfuric acids and derivatives
Sub Grade	Sulfuric acid esters
Directly Parent	Sulfuric acid monoesters
Culling Parents	Alkyl sulfates Dialkyl ethers Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
Substituents	Alkyl sulfate Sulfate-ester Sulfuric acid monoester Ether Dialkyl ether Organic nitrogen compound Organic oxygen chemical compound Organic oxide Hydrocarbon derivative Organooxygen compound Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	Not Bachelor
Biological Properties
Status	Detected and Not Quantified
Origin	Exogenous
Cellular Locations	Membrane
Biofluid Locations	Non Available
Tissue Locations	Not Available
Pathways	Not Available
Applications	Not Available
Biological Roles	Non Available
Chemical Roles	Not Available
Physical Backdrop
State	Solid
Advent	White powder.
Experimental Backdrop	Belongings Value Melting Bespeak Not Available Humid Indicate Non Bachelor Solubility Not Available LogP Not Bachelor
Predicted Properties	Belongings Value Source logP 4.37 ChemAxon pKa (Strongest Acidic) -ane.7 ChemAxon pKa (Strongest Bones) -4.ane ChemAxon Physiological Accuse -1 ChemAxon Hydrogen Acceptor Count four ChemAxon Hydrogen Donor Count i ChemAxon Polar Surface Expanse 72.83 Ų ChemAxon Rotatable Bond Count 15 ChemAxon Refractivity 79.98 g³·mol⁻¹ ChemAxon Polarizability 36.87 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Dominion of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber'southward Rule Yep ChemAxon MDDR-like Rule Yes ChemAxon
Spectra
Spectra	Spectrum Blazon Clarification Splash Cardinal View Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-004i-0009000000-de489830afe94a76ae9b JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-004i-0009000000-de489830afe94a76ae9b JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-004i-0009000000-de489830afe94a76ae9b JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-004i-0009000000-52bb27867d9aa8ce2df3 JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-0009000000-52bb27867d9aa8ce2df3 JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-0009000000-52bb27867d9aa8ce2df3 JSpectraViewer
Toxicity Profile
Route of Exposure	Oral (iii) ; inhalation (3) ; dermal (5)
Mechanism of Toxicity	While ammonium laureth sulfate itself is not toxic, information technology 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 trunk, nitrosamines are activated past cytochrome P-450 enzymes. They are so believed to induce their carcinogenic effects by forming DNA adducts at the N- and O-atoms. (5, half-dozen, 1, 2, 3)
Metabolism	Nitrosamines tin enter the body via ingestion, inhalation, or dermal contact. One time in the body, nitrosamines are metabolized past cytochrome P-450 enzymes, which substantially activates them into carcinogens. (1, two)
Toxicity Values	Non Available
Lethal Dose	Non Available
Carcinogenicity (IARC Classification)	Not listed by IARC. Sure nitrosamines are classified by IARC every bit either probably or mayhap carcinogenic to humans (Groups 2A and 2B, respectively). (7)
Uses/Sources	Ammonium laureth sulfate is a surfactant oft constitute in shampoos. (iv)
Minimum Hazard Level	Not Available
Health Effects	Ammonium laureth sulfate itself just causes mild irritation. However, information technology may react to produce nitrosamines, which are believed to exist carcinogenic. (4, half dozen)
Symptoms	Ammonium laureth sulfate can cause mild irritation. (4)
Treatment	Non Available
Normal Concentrations
	Not Available
Abnormal Concentrations
	Non Bachelor
External Links
DrugBank ID	Not Available
HMDB ID	Not Available
PubChem Compound ID	61913
ChEMBL ID	Not Bachelor
ChemSpider ID	55774
KEGG ID	Non Available
UniProt ID	Not Available
OMIM ID
ChEBI ID	53474
BioCyc ID	Not Available
CTD ID	Not Bachelor
Sew together ID	Non Bachelor
PDB ID	Not Bachelor
ACToR ID	Not Available
Wikipedia Link	Not Available
References
Synthesis Reference	Not Available
MSDS	T3D3619.pdf
General References	Oyama T, Sugio K, Uramoto H, Iwata T, Onitsuka T, Isse T, Nozoe T, Kagawa Due north, Yasumoto M, Kawamoto T: Increased cytochrome P450 and aryl hydrocarbon receptor in bronchial epithelium of heavy smokers with non-small cell lung carcinoma carries a poor prognosis. Front Biosci. 2007 May 1;12:4497-503. [17485391 ] Sasaki S, Sata F, Katoh S, Saijo Y, Nakajima S, Washino Northward, Konishi K, Ban S, Ishizuka 1000, Kishi R: Agin nativity outcomes associated with maternal smoking and polymorphisms in the Northward-Nitrosamine-metabolizing enzyme genes NQO1 and CYP2E1. Am J Epidemiol. 2008 Mar 15;167(6):719-26. doi: ten.1093/aje/kwm360. Epub 2008 Jan 23. [18218609 ] Drablos F, Feyzi E, Aas PA, Vaagbo CB, Kavli B, Bratlie MS, Pena-Diaz J, Otterlei M, Slupphaug G, Krokan HE: Alkylation damage in Deoxyribonucleic acid and RNA--repair mechanisms and medical significance. Deoxyribonucleic acid Repair (Amst). 2004 November 2;3(eleven):1389-407. [15380096 ] Dead Sea Cosmetics (2009). Ingredient FAQs. [Link] Wikipedia. Nitrosamine. Concluding Updated 16 November 2009. [Link] Organic Natural Wellness (1998). Cancer Causing Toxic Chemic Ingredients in Cosmetic and Peel Care Products. [Link] International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. [Link]
Gene Regulation
Up-Regulated Genes	Not Available
Down-Regulated Genes	Non Available

Ammonium Lauryl Sulfate Chemical Formula,

Source: http://www.t3db.ca/toxins/T3D3619

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