Triethanolamine
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Basic Info
| Common Name | Triethanolamine(F05537) |
| 2D Structure | |
| 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. |
| FRCD ID | F05537 |
| CAS Number | 102-71-6 |
| PubChem CID | 7618 |
| Formula | C6H15NO3 |
| IUPAC Name | 2-[bis(2-hydroxyethyl)amino]ethanol |
| InChI Key | GSEJCLTVZPLZKY-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 |
| Canonical SMILES | C(CO)N(CCO)CCO |
| Isomeric SMILES | C(CO)N(CCO)CCO |
| Synonyms |
TRIETHANOLAMINE
Trolamine
102-71-6
2,2',2''-Nitrilotriethanol
Sterolamide
Daltogen
Tris(2-hydroxyethyl)amine
Triethylolamine
Nitrilotriethanol
Trihydroxytriethylamine
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Alkanolamines |
| Direct Parent | 1,2-aminoalcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound 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. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 149.19 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 55.7 |
| Monoisotopic Mass | 149.105 |
| Exact Mass | 149.105 |
| XLogP | -1 |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.6079 |
| Human Intestinal Absorption | HIA+ | 0.8898 |
| Caco-2 Permeability | Caco2+ | 0.5310 |
| P-glycoprotein Substrate | Non-substrate | 0.5737 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8976 |
| Non-inhibitor | 0.7496 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7135 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6735 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8296 |
| CYP450 2D6 Substrate | Non-substrate | 0.7688 |
| CYP450 3A4 Substrate | Non-substrate | 0.7720 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9251 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9129 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9227 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9296 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9370 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9507 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5307 |
| Non-inhibitor | 0.8578 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6875 |
| Fish Toxicity | Low FHMT | 0.9197 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9911 |
| Honey Bee Toxicity | Low HBT | 0.6081 |
| Biodegradation | Not ready biodegradable | 0.7276 |
| Acute Oral Toxicity | IV | 0.6306 |
| Carcinogenicity (Three-class) | Non-required | 0.6947 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1445 | LogS |
| Caco-2 Permeability | 0.8443 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4624 | LD50, mol/kg |
| Fish Toxicity | 3.9470 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.6247 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Potentially toxic elements (PTEs) in soils from the surroundings of the Trans-Amazonian Highway, Brazil. | Environ Monit Assess | 2015 Jan | 25391461 |
| Surfactants, aromatic and isoprenoid compounds, and fatty acid biosynthesis inhibitors suppress Staphylococcus aureus production of toxic shock syndrome toxin 1. | Antimicrob Agents Chemother | 2009 May | 19223628 |
| Absorption, distribution, metabolism and excretion of intravenously and dermally administered triethanolamine in mice. | Food Chem Toxicol | 2000 Nov | 11038241 |
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Ligand-activated transcription factor. Key regulator of lipid metabolism. Activated by the endogenous ligand 1-palmitoyl-2-oleoyl-sn-glycerol-3-phosphocholine (16:0/18:1-GPC). Activated by oleylethanolamide, a naturally occurring lipid that regulates satiety. Receptor for peroxisome proliferators such as hypolipidemic drugs and fatty acids. Regulates the peroxisomal beta-oxidation pathway of fatty acids. Functions as transcription activator for the ACOX1 and P450 genes. Transactivation activity requires heterodimerization with RXRA and is antagonized by NR2C2. May be required for the propagation of clock information to metabolic pathways regulated by PER2.
- Gene Name:
- PPARA
- Uniprot ID:
- Q07869
- Molecular Weight:
- 52224.595 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]