TRIACETIN (GLYCEROL TRIACETATE)
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | TRIACETIN (GLYCEROL TRIACETATE) |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 102-76-1 |
| Regnum |
175.300 175.320 181.27 184.1901 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5541 |
| IUPAC Name | 2,3-diacetyloxypropyl acetate |
| InChI | InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 |
| InChI Key | URAYPUMNDPQOKB-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OCC(COC(=O)C)OC(=O)C |
| Molecular Formula | C9H14O6 |
| Wikipedia | triacetin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 218.205 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Complexity | 229.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w O 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 G g A A A A A A C B S g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A A A A A A B A A A A A A A C A A A B 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 = = |
| Topological Polar Surface Area | 78.9 |
| Monoisotopic Mass | 218.079 |
| Exact Mass | 218.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9699 |
| Human Intestinal Absorption | HIA+ | 0.8713 |
| Caco-2 Permeability | Caco2- | 0.5214 |
| P-glycoprotein Substrate | Non-substrate | 0.7078 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6704 |
| Non-inhibitor | 0.6476 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8858 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8226 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8779 |
| CYP450 2D6 Substrate | Non-substrate | 0.8940 |
| CYP450 3A4 Substrate | Non-substrate | 0.5939 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9145 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8904 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9439 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8817 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9081 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8778 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9825 |
| Non-inhibitor | 0.9479 | |
| AMES Toxicity | AMES toxic | 0.8062 |
| Carcinogens | Carcinogens | 0.5903 |
| Fish Toxicity | High FHMT | 0.5131 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5758 |
| Honey Bee Toxicity | High HBT | 0.7587 |
| Biodegradation | Ready biodegradable | 0.7661 |
| Acute Oral Toxicity | III | 0.8202 |
| Carcinogenicity (Three-class) | Non-required | 0.6483 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6626 | LogS |
| Caco-2 Permeability | 0.4407 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7961 | LD50, mol/kg |
| Fish Toxicity | 1.2065 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6145 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Glycerolipids |
| Subclass | Triradylcglycerols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Triacylglycerols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Triacyl-sn-glycerol - Tricarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. |
From ClassyFire