PHENETHYL BENZOATE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PHENETHYL BENZOATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 94-47-3 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7194 |
| IUPAC Name | 2-phenylethyl benzoate |
| InChI | InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 |
| InChI Key | OSORMYZMWHVFOZ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2 |
| Molecular Formula | C15H14O2 |
| Wikipedia | phenethyl benzoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 226.275 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 225.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 C 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 I J j K A N R i C M Q A k w A E I q Y e I y K 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 | 26.3 |
| Monoisotopic Mass | 226.099 |
| Exact Mass | 226.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9840 |
| Human Intestinal Absorption | HIA+ | 0.9886 |
| Caco-2 Permeability | Caco2+ | 0.8425 |
| P-glycoprotein Substrate | Non-substrate | 0.7872 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8422 |
| Non-inhibitor | 0.8885 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6900 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6923 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8079 |
| CYP450 2D6 Substrate | Non-substrate | 0.9241 |
| CYP450 3A4 Substrate | Non-substrate | 0.7051 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8725 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6156 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9211 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6630 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9536 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6094 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9022 |
| Non-inhibitor | 0.9118 | |
| AMES Toxicity | Non AMES toxic | 0.9195 |
| Carcinogens | Non-carcinogens | 0.7354 |
| Fish Toxicity | High FHMT | 0.7975 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9980 |
| Honey Bee Toxicity | High HBT | 0.6930 |
| Biodegradation | Ready biodegradable | 0.8105 |
| Acute Oral Toxicity | III | 0.8224 |
| Carcinogenicity (Three-class) | Non-required | 0.5906 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2062 | LogS |
| Caco-2 Permeability | 1.7594 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6873 | LD50, mol/kg |
| Fish Toxicity | 0.4082 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3701 | 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 - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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