GLYCERYL TRIBENZOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | GLYCERYL TRIBENZOATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 614-33-5 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61156 |
| IUPAC Name | 2,3-dibenzoyloxypropyl benzoate |
| InChI | InChI=1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2 |
| InChI Key | HIZCTWCPHWUPFU-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C(=O)OCC(COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3 |
| Molecular Formula | C24H20O6 |
| Wikipedia | tribenzoin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 404.418 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 11 |
| Complexity | 522.0 |
| 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 M A A A A A A A A A B U A A A G g A A A A A A D B S g m A I w 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 l 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 | 78.9 |
| Monoisotopic Mass | 404.126 |
| Exact Mass | 404.126 |
| XLogP3 | None |
| XLogP3-AA | 4.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| 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+ | 0.9715 |
| Human Intestinal Absorption | HIA+ | 0.9521 |
| Caco-2 Permeability | Caco2+ | 0.5687 |
| P-glycoprotein Substrate | Non-substrate | 0.7027 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5141 |
| Non-inhibitor | 0.6014 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7540 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9034 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8651 |
| CYP450 2D6 Substrate | Non-substrate | 0.9275 |
| CYP450 3A4 Substrate | Non-substrate | 0.7088 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5233 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7108 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9111 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6830 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8878 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7263 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9660 |
| Non-inhibitor | 0.9288 | |
| AMES Toxicity | Non AMES toxic | 0.8215 |
| Carcinogens | Non-carcinogens | 0.6994 |
| Fish Toxicity | High FHMT | 0.9127 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9912 |
| Honey Bee Toxicity | High HBT | 0.6354 |
| Biodegradation | Ready biodegradable | 0.7646 |
| Acute Oral Toxicity | III | 0.6471 |
| Carcinogenicity (Three-class) | Non-required | 0.5958 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9631 | LogS |
| Caco-2 Permeability | 0.6473 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9250 | LD50, mol/kg |
| Fish Toxicity | -0.2795 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0978 | 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 - Tricarboxylic acid or derivatives - Benzoyl - Glycerolipid - 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