GLYCEROL DIACETATE
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | DIACETIN |
| Chemical Names: | GLYCEROL DIACETATE; 1,2,3-PROPANETRIOL DIACETATE |
| CAS number: | 25395-31-7 |
| Functional Class: |
Food Additives CARRIER_SOLVENT |
From apps.who.int
Evaluations
| Evaluation year: | 1976 |
| ADI: | NOT SPECIFIED |
| Meeting: | 20 |
| Specs Code: | N |
| Report: | FNS 1/TRS 599-JECFA 20/13 |
| Tox Monograph: | FAS 10-JECFA 20/55 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/67 (METALS LIMITS) (2004). R; FAO JECFA Monographs 1 vol.2/113 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 66021 |
| IUPAC Name | (2-acetyloxy-3-hydroxypropyl) acetate |
| InChI | InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3 |
| InChI Key | UXDDRFCJKNROTO-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OCC(CO)OC(=O)C |
| Molecular Formula | C7H12O5 |
| Wikipedia | glyceryl 1,2-diacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.168 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Complexity | 165.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A A A C B S g g A I C C A A A B g 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 E A A A A A A C Q A A B A A A D 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 | 72.8 |
| Monoisotopic Mass | 176.068 |
| Exact Mass | 176.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9529 |
| Human Intestinal Absorption | HIA+ | 0.8370 |
| Caco-2 Permeability | Caco2- | 0.6204 |
| P-glycoprotein Substrate | Non-substrate | 0.6870 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7961 |
| Non-inhibitor | 0.7320 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8890 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8411 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8702 |
| CYP450 2D6 Substrate | Non-substrate | 0.8897 |
| CYP450 3A4 Substrate | Non-substrate | 0.6779 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9342 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9153 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9478 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9272 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8681 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9620 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9872 |
| Non-inhibitor | 0.9306 | |
| AMES Toxicity | AMES toxic | 0.7083 |
| Carcinogens | Non-carcinogens | 0.5904 |
| Fish Toxicity | Low FHMT | 0.6665 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7344 |
| Honey Bee Toxicity | High HBT | 0.6981 |
| Biodegradation | Ready biodegradable | 0.9085 |
| Acute Oral Toxicity | III | 0.5747 |
| Carcinogenicity (Three-class) | Non-required | 0.7542 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3438 | LogS |
| Caco-2 Permeability | 0.1923 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6024 | LD50, mol/kg |
| Fish Toxicity | 2.2422 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8804 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Glycerolipids |
| Subclass | Diradylglycerols |
| Intermediate Tree Nodes | Diacylglycerols |
| Direct Parent | 1,2-diacylglycerols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 1,2-acyl-sn-glycerol - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. |
From ClassyFire