Triethylamine
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Triethylamine |
| CAS number | 121-44-8 |
| COE number | 10496 |
| JECFA number | 1611 |
| Flavouring type | substances |
| FL No. | 11.023 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8471 |
| IUPAC Name | N,N-diethylethanamine |
| InChI | InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3 |
| InChI Key | ZMANZCXQSJIPKH-UHFFFAOYSA-N |
| Canonical SMILES | CCN(CC)CC |
| Molecular Formula | C6H15N |
| Wikipedia | triethylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 101.193 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 25.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 A H A A A A A A A A A D B A A Q C A A 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 I A A A A A A A A A A A A A A A A A A C 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 = = |
| Topological Polar Surface Area | 3.2 |
| Monoisotopic Mass | 101.12 |
| Exact Mass | 101.12 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9527 |
| Human Intestinal Absorption | HIA+ | 0.9792 |
| Caco-2 Permeability | Caco2+ | 0.7635 |
| P-glycoprotein Substrate | Non-substrate | 0.6551 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9623 |
| Non-inhibitor | 0.9568 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7508 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8403 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8470 |
| CYP450 2D6 Substrate | Non-substrate | 0.7904 |
| CYP450 3A4 Substrate | Non-substrate | 0.6972 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6947 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8848 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9590 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8981 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9769 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8638 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8483 |
| Non-inhibitor | 0.8508 | |
| AMES Toxicity | Non AMES toxic | 0.9773 |
| Carcinogens | Carcinogens | 0.8543 |
| Fish Toxicity | Low FHMT | 0.5555 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7353 |
| Honey Bee Toxicity | High HBT | 0.6572 |
| Biodegradation | Not ready biodegradable | 0.8558 |
| Acute Oral Toxicity | II | 0.7795 |
| Carcinogenicity (Three-class) | Non-required | 0.6102 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6281 | LogS |
| Caco-2 Permeability | 1.5601 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3111 | LD50, mol/kg |
| Fish Toxicity | 2.6606 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2808 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Tertiary amines |
| Direct Parent | Trialkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tertiary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. |
From ClassyFire