Record Information |
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Version | 2.0 |
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Creation Date | 2014-09-11 05:18:31 UTC |
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Update Date | 2014-12-24 20:26:58 UTC |
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Accession Number | T3D4835 |
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Identification |
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Common Name | Triethanolamine |
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Class | Small Molecule |
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Description | Triethanolamine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]").
Triethanolamine belongs to the family of Alkylamines. These are organic compounds containing an alkylamine group. |
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Compound Type | - Amine
- Food Additive
- Food Toxin
- Household Toxin
- Metabolite
- Organic Compound
- Synthetic Compound
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Chemical Structure | |
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Synonyms | Synonym | 2,2', 2''-Nitrilotriethanol | 2,2',2''-Nitrilotri-Ethanol | 2,2',2''-Nitrilotriethanol | 2,2',2''-Nitrilotris(ethanol) | 2,2',2''-Nitrilotris-Ethanol | 2,2',2''-Nitrilotrisethanol | 2,2',2''-Nitrilotris[ethanol] | 2,2',2''-Trihydroxy-Triethylamine | 2,2',2''-Trihydroxytriethylamine | 2,2',2'-Nitrilotriethanol | 2,2',2'-Nitrilotris-Ethanol | 2,2',2-Nitrilotriethanol | 2,2',2-Nitrilotris(ethanol) | 2,2',2Quot -Nitrilotriethanol | 2,2'2''-Nitrilotris-Ethanol | 2,2,2-Nitrilotriethanol | 637-39-8 (Unspecified hydrochloride) | 7376-31-0 (Unspecified sulfate salt) | 7376-31-0 (Unspecified sulphate salt) | Alkano | Alkanolamine 244 | BTB | Cerumenex | Daltogen | Ethanol, 2,2',2''-nitrilotris-, homopolymer | H3tea | Mobisy | Mobisyl | N(CH2CH2OH)3 | Nitrilo-2,2',2''-triethanol | Nitrilo-2,2',2quot -triethanol | Nitrilotriethanol | Nitrilotris(ethanol) | Poly(triethanolamine) ether | Sodium isa | Sterolamide | Sting-kill | Tea (amino alcohol) | TEOA | Thiofaco T-35 | Tri(hydroxyethyl)amine | Triaethanolamin-NG | Triethanolamin | Triethanolamin-NG | Triethanolamine condensate polymer | Triethanolamine homopolymer | Triethylolamine | Trihydroxyethylamine | Trihydroxytriethylamine | Tris(2-Hydroxyethyl) Amine | Tris(2-hydroxyethyl)amine | Tris(b-hydroxyethyl)amine | Tris(beta -hydroxyethyl)amine | Tris(beta-hydroxyethyl)amine | Tris(hydroxyethyl)amine | Trola | Trolamine | Trolamine (NF) |
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Chemical Formula | C6H15NO3 |
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Average Molecular Mass | 149.188 g/mol |
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Monoisotopic Mass | 149.105 g/mol |
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CAS Registry Number | 102-71-6 |
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IUPAC Name | 2-[bis(2-hydroxyethyl)amino]ethan-1-ol |
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Traditional Name | triethanolamine |
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SMILES | OCCN(CCO)CCO |
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InChI Identifier | InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 |
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InChI Key | InChIKey=GSEJCLTVZPLZKY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | 1,2-aminoalcohols |
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Alternative Parents | |
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Substituents | - Tertiary aliphatic amine
- Tertiary amine
- 1,2-aminoalcohol
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Exogenous |
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Cellular Locations | |
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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 | Liquid |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | 20.5 °C | Boiling Point | 335°C (635°F) | Solubility | 1000 mg/mL | LogP | -1.00 |
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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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GC-MS | GC-MS Spectrum - GC-MS (3 TMS) | splash10-03di-1970000000-1cdc1ba11e5a386f1352 | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-014i-9800000000-98de38ceda39aaf45b22 | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - GC-MS (Non-derivatized) | splash10-03di-1970000000-1cdc1ba11e5a386f1352 | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-015j-8900000000-5fc1298b8ec2e7f10e7c | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-0ir0-6391000000-838d443b02ca677fd1e6 | JSpectraViewer | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0udi-0900000000-0c50692a60886d3a9842 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0ue9-3900000000-2610bf9e1d6b422b2581 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-9100000000-ad4771662a2213681b1c | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00dl-9000000000-3099cf0c685e5aa6736f | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-006w-9000000000-d387d0ee743aefe8efec | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0ue9-4900000000-a63f8f03a9f4f6fe4fd5 | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-ca2aa12d755f3b370137 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-1900000000-2b587564dc84bdc0bc33 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01pa-9300000000-57766f4027077ecafb7e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-b274020e58b6ef8d982c | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1900000000-c82995f1eed61c2b1729 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fdo-9300000000-db20818734acbebe5241 | JSpectraViewer | MS | Mass Spectrum (Electron Ionization) | splash10-066r-9400000000-4742c6b283ff3c63f5cf | JSpectraViewer | MoNA | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer |
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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) | 3, not classifiable as to its carcinogenicity to humans. (2) |
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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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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB32538 |
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PubChem Compound ID | 7618 |
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ChEMBL ID | CHEMBL446061 |
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ChemSpider ID | 13835630 |
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KEGG ID | C06771 |
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UniProt ID | Not Available |
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OMIM ID | |
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ChEBI ID | 28621 |
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BioCyc ID | Not Available |
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CTD ID | Not Available |
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Stitch ID | Not Available |
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PDB ID | 211 |
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ACToR ID | Not Available |
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Wikipedia Link | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Link |
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General References | - EAFUS: Everything Added to Food in the United States.
- International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. [Link]
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Gene Regulation |
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Up-Regulated Genes | Not Available |
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Down-Regulated Genes | Not Available |
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