ChemFOnt: Showing chemical card for Phenyl salicylate (CFc000013196)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:30 UTC

Chemfont ID

CFc000013196

Molecule Identification

Common Name

Phenyl salicylate

Definition

Phenyl salicylate, also known as salol or musol, 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). Phenyl salicylate is a mild, sweet, and balsam tasting compound. Phenyl salicylate is a potentially toxic compound. Phenyl salicylate is used as a food additive ("EAFUS: Everything Added to Food in the United States. "). It is hydrolyzed to salicylic acid . It is used for the treatment of inflammation in the lower urinary tract.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-benzoic acid phenyl ester	ChEBI
2-Phenoxycarbonylphenol	ChEBI
Phenol salicylate	ChEBI
Phenyl-2-hydroxybenzoate	ChEBI
Salicylic acid phenyl ester	ChEBI
Salol	ChEBI
2-Hydroxy-benzoate phenyl ester	Generator
Phenol salicylic acid	Generator
Phenyl-2-hydroxybenzoic acid	Generator
Salicylate phenyl ester	Generator
Phenyl salicylic acid	Generator
2-Hydroxybenzoic acid phenyl ester	HMDB
2-Hydroxybenzoic acid, phenyl ester	HMDB
Benzoic acid, 2-hydroxy-, phenyl ester	HMDB
Fenylester kyseliny salicylove	HMDB
Musol	HMDB
Phenyl 2-hydroxybenzoate	HMDB
Salicylic acid, phenyl ester	HMDB
Salphenyl	HMDB
Seesorb 201	HMDB
Seesorb K 201	HMDB

Chemical Formula

C₁₃H₁₀O₃

Average Molecular Weight

214.2167

Monoisotopic Molecular Weight

214.062994186

IUPAC Name

phenyl 2-hydroxybenzoate

Traditional Name

salol

CAS Registry Number

118-55-8

SMILES

OC1=CC=CC=C1C(=O)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H

InChI Key

ZQBAKBUEJOMQEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

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).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
O-hydroxybenzoic acid ester
Benzoate ester
Salicylic acid or derivatives
Phenol ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:34918 )
salicylates (CHEBI:34918 )
benzoate ester (CHEBI:34918 )

Functional Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032018)
Cell membrane (HMDB: HMDB0032018)

Source

Exogenous

Exogenous (HMDB: HMDB0032018)

Food

Food (HMDB: HMDB0032018)

Endogenous

Endogenous (HMDB: HMDB0032018)

Plant

Plant (HMDB: HMDB0032018)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0032018)

Food and nutrition

Food and nutrition (HMDB: HMDB0032018)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	3.58	ALOGPS
logP	3.98	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.67	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.84 m³·mol⁻¹	ChemAxon
Polarizability	21.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon