1,2-PROPYLENE GLYCOL ACETATES
General Information
| CAS number: | 1331-12-0 (MONO-); 623-84-7 (DIACETATE) |
| Functional Class: |
Food Additives CARRIER_SOLVENT |
From apps.who.int
Evaluations
| Evaluation year: | 1979 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 23 |
| Specs Code: | O |
| Report: | TRS 648-JECFA 23/18 |
| Tox Monograph: | NOT PREPARED |
| Specification: | NOT PREPARED |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12198 |
| IUPAC Name | 2-acetyloxypropyl acetate |
| InChI | InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3 |
| InChI Key | MLHOXUWWKVQEJB-UHFFFAOYSA-N |
| Canonical SMILES | CC(COC(=O)C)OC(=O)C |
| Molecular Formula | C7H12O4 |
| Wikipedia | propylene glycol diacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.169 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 153.0 |
| 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 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 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 = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 160.074 |
| Exact Mass | 160.074 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9787 |
| Human Intestinal Absorption | HIA+ | 0.9372 |
| Caco-2 Permeability | Caco2+ | 0.5541 |
| P-glycoprotein Substrate | Non-substrate | 0.7305 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6439 |
| Non-inhibitor | 0.6372 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9113 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8277 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8646 |
| CYP450 2D6 Substrate | Non-substrate | 0.8910 |
| CYP450 3A4 Substrate | Non-substrate | 0.5546 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8725 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8936 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9549 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9276 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8732 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9056 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9889 |
| Non-inhibitor | 0.9315 | |
| AMES Toxicity | Non AMES toxic | 0.5062 |
| Carcinogens | Carcinogens | 0.5634 |
| Fish Toxicity | High FHMT | 0.5766 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7516 |
| Honey Bee Toxicity | High HBT | 0.7494 |
| Biodegradation | Ready biodegradable | 0.9282 |
| Acute Oral Toxicity | IV | 0.6481 |
| Carcinogenicity (Three-class) | Non-required | 0.6639 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1803 | LogS |
| Caco-2 Permeability | 0.5886 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1040 | LD50, mol/kg |
| Fish Toxicity | 1.0745 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2677 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dicarboxylic acid or derivatives - Carboxylic acid ester - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire