PHENETHYL SALICYLATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PHENETHYL SALICYLATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 87-22-9 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62332 |
| IUPAC Name | 2-phenylethyl 2-hydroxybenzoate |
| InChI | InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2 |
| InChI Key | YNMSDIQQNIRGDP-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2O |
| Molecular Formula | C15H14O3 |
| Wikipedia | phenethyl salicylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 242.274 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 259.0 |
| 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 C A A A D A S g m A I w D o A A B g C I A i D S C A A C A A A k I A A I i A E G C M g I J z a C N R q C c U A l 4 B E I u Y e I y K C O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 242.094 |
| Exact Mass | 242.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9167 |
| Human Intestinal Absorption | HIA+ | 0.9756 |
| Caco-2 Permeability | Caco2+ | 0.8315 |
| P-glycoprotein Substrate | Non-substrate | 0.7010 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6394 |
| Non-inhibitor | 0.7446 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6991 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9495 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7716 |
| CYP450 2D6 Substrate | Non-substrate | 0.9019 |
| CYP450 3A4 Substrate | Non-substrate | 0.6300 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7088 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5298 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9177 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8722 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9528 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6678 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8780 |
| Non-inhibitor | 0.8820 | |
| AMES Toxicity | Non AMES toxic | 0.9597 |
| Carcinogens | Non-carcinogens | 0.8943 |
| Fish Toxicity | High FHMT | 0.8340 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9877 |
| Honey Bee Toxicity | High HBT | 0.7104 |
| Biodegradation | Ready biodegradable | 0.7139 |
| Acute Oral Toxicity | III | 0.7984 |
| Carcinogenicity (Three-class) | Non-required | 0.6174 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9372 | LogS |
| Caco-2 Permeability | 1.2137 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6787 | LD50, mol/kg |
| Fish Toxicity | -0.1434 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5238 | 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 | Benzoic acid esters |
| Direct Parent | o-Hydroxybenzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - 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 o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. |
From ClassyFire