EUGENYL BENZOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | EUGENYL BENZOATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 531-26-0 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62362 |
| IUPAC Name | (2-methoxy-4-prop-2-enylphenyl) benzoate |
| InChI | InChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3 |
| InChI Key | ZOGNBLKDKPCKGB-UHFFFAOYSA-N |
| Canonical SMILES | COC1=C(C=CC(=C1)CC=C)OC(=O)C2=CC=CC=C2 |
| Molecular Formula | C17H16O3 |
| Wikipedia | eugenyl benzoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 268.312 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 320.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 M 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 A S A m A I y D o A A B A C I A i D S C A A C C A A k I A A I i A E G i M g N J j K E N R q C O y K k w B E K q Y e I y L C O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 35.5 |
| Monoisotopic Mass | 268.11 |
| Exact Mass | 268.11 |
| XLogP3 | None |
| XLogP3-AA | 4.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8777 |
| Human Intestinal Absorption | HIA+ | 0.9931 |
| Caco-2 Permeability | Caco2+ | 0.8478 |
| P-glycoprotein Substrate | Non-substrate | 0.6096 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6860 |
| Inhibitor | 0.5107 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8079 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8625 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7361 |
| CYP450 2D6 Substrate | Non-substrate | 0.8703 |
| CYP450 3A4 Substrate | Non-substrate | 0.5891 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7697 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5727 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9307 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7958 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5600 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8070 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9410 |
| Non-inhibitor | 0.9250 | |
| AMES Toxicity | Non AMES toxic | 0.8394 |
| Carcinogens | Non-carcinogens | 0.8657 |
| Fish Toxicity | High FHMT | 0.9972 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9975 |
| Honey Bee Toxicity | High HBT | 0.7948 |
| Biodegradation | Not ready biodegradable | 0.7459 |
| Acute Oral Toxicity | III | 0.8186 |
| Carcinogenicity (Three-class) | Non-required | 0.5316 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7774 | LogS |
| Caco-2 Permeability | 1.1640 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7975 | LD50, mol/kg |
| Fish Toxicity | -0.1022 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3042 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Depsides and depsidones |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Depsides and depsidones |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
From ClassyFire