| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:16:49 UTC |
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| Update Date | 2016-11-09 01:14:08 UTC |
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| Accession Number | CHEM010113 |
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| Identification |
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| Common Name | Sulfuric acid, monododecyl ester, compd. with 2,2',2''-nitrilotris[ethanol] (1:1) |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HPV EPA Chemicals
- OECD HPV Chemicals
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| TRIETHANOLAMINE lauryl sulfuric acid | Generator | | TRIETHANOLAMINE lauryl sulphate | Generator | | TRIETHANOLAMINE lauryl sulphuric acid | Generator | | Sactone | MeSH | | Texapon TH | MeSH | | Triethanolamine lauryl sulfate | MeSH | | (Dodecyloxy)sulfonate | | | 2-[bis(2-hydroxyethyl)amino]ethan-1-ol | | | (Dodecyloxy)sulphonate | | | (Dodecyloxy)sulphonic acid | |
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| Chemical Formula | C18H41NO7S |
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| Average Molecular Mass | 415.590 g/mol |
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| Monoisotopic Mass | 415.260 g/mol |
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| CAS Registry Number | 139-96-8 |
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| IUPAC Name | (dodecyloxy)sulfonic acid; 2-[bis(2-hydroxyethyl)amino]ethan-1-ol |
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| Traditional Name | N-dodecyl sulfate; triethanolamine |
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| SMILES | OCCN(CCO)CCO.CCCCCCCCCCCCOS(O)(=O)=O |
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| InChI Identifier | InChI=1S/C12H26O4S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;8-4-1-7(2-5-9)3-6-10/h2-12H2,1H3,(H,13,14,15);8-10H,1-6H2 |
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| InChI Key | JZKFHQMONDVVNF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic sulfuric acids and derivatives |
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| Sub Class | Sulfuric acid esters |
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| Direct Parent | Sulfuric acid monoesters |
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| Alternative Parents | |
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| Substituents | - Sulfuric acid monoester
- Sulfate-ester
- Alkyl sulfate
- 1,2-aminoalcohol
- Tertiary amine
- Tertiary aliphatic amine
- Alkanolamine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic oxygen compound
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Not Available |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000900000-52ec0cc27c91beeed35e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000900000-52ec0cc27c91beeed35e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0000900000-52ec0cc27c91beeed35e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000900000-5495c55553c34cfdea72 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000900000-5495c55553c34cfdea72 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000900000-5495c55553c34cfdea72 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 8777 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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