Propylene glycol dibenzoate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Propylene glycol dibenzoate |
| CAS number | 19224-26-1 |
| COE number | 10890 |
| JECFA number | 862 |
| Flavouring type | substances |
| FL No. | 09.803 |
| 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 | 517637 |
| IUPAC Name | 2-benzoyloxypropyl benzoate |
| InChI | InChI=1S/C17H16O4/c1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3 |
| InChI Key | UMVMVEZHMZTUHD-UHFFFAOYSA-N |
| Canonical SMILES | CC(COC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2 |
| Molecular Formula | C17H16O4 |
| Wikipedia | propylene glycol dibenzoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 284.311 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 341.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 w Y A A A A A A A A A A B Q A A A G g A A A A A A D B S g m A I y C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g J J j K A N R i C M Q A k w A E K q Y e I y C C 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 = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 284.105 |
| Exact Mass | 284.105 |
| XLogP3 | None |
| XLogP3-AA | 3.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.9623 |
| Human Intestinal Absorption | HIA+ | 0.9871 |
| Caco-2 Permeability | Caco2+ | 0.6784 |
| P-glycoprotein Substrate | Non-substrate | 0.6527 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5361 |
| Non-inhibitor | 0.6018 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8162 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9143 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8000 |
| CYP450 2D6 Substrate | Non-substrate | 0.9150 |
| CYP450 3A4 Substrate | Non-substrate | 0.6232 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6391 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7442 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9323 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5535 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8678 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6116 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9753 |
| Non-inhibitor | 0.9081 | |
| AMES Toxicity | Non AMES toxic | 0.8647 |
| Carcinogens | Non-carcinogens | 0.7077 |
| Fish Toxicity | High FHMT | 0.9334 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9924 |
| Honey Bee Toxicity | High HBT | 0.6012 |
| Biodegradation | Ready biodegradable | 0.8664 |
| Acute Oral Toxicity | III | 0.5918 |
| Carcinogenicity (Three-class) | Non-required | 0.6069 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7642 | LogS |
| Caco-2 Permeability | 0.8011 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6201 | LD50, mol/kg |
| Fish Toxicity | -0.2915 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1296 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
From ClassyFire