PROPYLENEGLYCOL DIPROPIONATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 10108-80-2 |
| JECFA number: | 1978 |
| FEMA number: | 4465 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/71 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 112002 |
| IUPAC Name | 2-propanoyloxypropyl propanoate |
| InChI | InChI=1S/C9H16O4/c1-4-8(10)12-6-7(3)13-9(11)5-2/h7H,4-6H2,1-3H3 |
| InChI Key | KFNABOVSAPCOCY-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)OCC(C)OC(=O)CC |
| Molecular Formula | C9H16O4 |
| Wikipedia | propylene glycol dipropionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 188.223 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 177.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 E 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 | 188.105 |
| Exact Mass | 188.105 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9560 |
| Human Intestinal Absorption | HIA+ | 0.9765 |
| Caco-2 Permeability | Caco2+ | 0.5764 |
| P-glycoprotein Substrate | Non-substrate | 0.7146 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5111 |
| Inhibitor | 0.5430 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9298 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8710 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9004 |
| CYP450 2D6 Substrate | Non-substrate | 0.8959 |
| CYP450 3A4 Substrate | Non-substrate | 0.5736 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8591 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8590 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9402 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8868 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7924 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8215 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9770 |
| Non-inhibitor | 0.8463 | |
| AMES Toxicity | Non AMES toxic | 0.7537 |
| Carcinogens | Carcinogens | 0.6022 |
| Fish Toxicity | High FHMT | 0.7859 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6061 |
| Honey Bee Toxicity | High HBT | 0.7448 |
| Biodegradation | Ready biodegradable | 0.9103 |
| Acute Oral Toxicity | IV | 0.6809 |
| Carcinogenicity (Three-class) | Non-required | 0.6072 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9385 | LogS |
| Caco-2 Permeability | 0.5093 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2463 | LD50, mol/kg |
| Fish Toxicity | 1.5622 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1999 | 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