TRIETHANOLAMINE
General Information
| Mainterm | TRIETHANOLAMINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 102-71-6 |
| Regnum |
175.105 177.2800 175.300 178.3910 176.170 176.180 175.380 175.390 177.1200 177.1210 177.2260 177.2600 176.210 176.200 177.1680 173.315 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7618 |
| IUPAC Name | 2-[bis(2-hydroxyethyl)amino]ethanol |
| InChI | InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 |
| InChI Key | GSEJCLTVZPLZKY-UHFFFAOYSA-N |
| Canonical SMILES | C(CO)N(CCO)CCO |
| Molecular Formula | C6H15NO3 |
| Wikipedia | triethanolamine |
From Pubchem
Computed 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 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g A A C A A A A A D h g A Y A A A M A A g A A A A A A A A A A A A A A A A A A A A A I A A A C E A A A A A A A A A A A A A C Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 63.9 |
| Monoisotopic Mass | 149.105 |
| Exact Mass | 149.105 |
| Compound Is Canonicalized | True |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| 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 |
From admetSAR
ADMET Predicted Profile --- Regression
| 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 |
From admetSAR
Toxicity Profile
| Route of Exposure | |
|---|---|
| Mechanism of Toxicity | |
| Metabolism | |
| Toxicity Values | |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | 3, not classifiable as to its carcinogenicity to humans. |
| Minimum Risk Level | |
| Health Effects | |
| Treatment | |
| Reference |
|
From T3DB
Taxonomic Classification
| 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. |
From ClassyFire
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 ]
From T3DB