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Phenyl salicylate (CHEM003861)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (3)XML
Record Information
Version1.0
Creation Date2014-09-11 05:21:41 UTC
Update Date2016-11-09 01:09:14 UTC
Accession NumberCHEM003861
Identification
Common NamePhenyl salicylate
ClassSmall Molecule
DescriptionPhenyl salicylate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]"). Phenyl salicylate belongs to the family of Hydroxybenzoic Acid Derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Ether
  • Food Additive
  • Food Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxy-benzoic acid phenyl esterChEBI
2-PhenoxycarbonylphenolChEBI
Phenol salicylateChEBI
Phenyl-2-hydroxybenzoateChEBI
Salicylic acid phenyl esterChEBI
SalolChEBI
2-Hydroxy-benzoate phenyl esterGenerator
Phenol salicylic acidGenerator
Phenyl-2-hydroxybenzoic acidGenerator
Salicylate phenyl esterGenerator
Phenyl salicylic acidGenerator
2-Hydroxybenzoic acid phenyl esterHMDB
2-Hydroxybenzoic acid, phenyl esterHMDB
Benzoic acid, 2-hydroxy-, phenyl esterHMDB
Fenylester kyseliny salicyloveHMDB
MusolHMDB
Phenyl 2-hydroxybenzoateHMDB
Salicylic acid, phenyl esterHMDB
SalphenylHMDB
Seesorb 201HMDB
Seesorb K 201HMDB
Chemical FormulaC13H10O3
Average Molecular Mass214.217 g/mol
Monoisotopic Mass214.063 g/mol
CAS Registry Number118-55-8
IUPAC Namephenyl 2-hydroxybenzoate
Traditional Namesalol
SMILESOC1=CC=CC=C1C(=O)OC1=CC=CC=C1
InChI IdentifierInChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H
InChI KeyZQBAKBUEJOMQEX-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).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides 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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point43 °C
Boiling PointNot Available
Solubility0.15 mg/mL at 25 °C
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP3.58ALOGPS
logP3.98ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.67ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.84 m³·mol⁻¹ChemAxon
Polarizability21.96 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-00di-9600000000-6e2ea24d5a7e7f20d7f9View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00di-4900000000-fcc0d5e766dfb52cf2d9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-0fdo-6900000000-cc00b25f130b78905e8bView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00di-4900000000-fcc0d5e766dfb52cf2d9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0006-9200000000-a3457c55a7386db72a9bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0006-9530000000-72aee7a7f7845b821eaeView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-03di-4090000000-21c500395dd98dddc80dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-03dl-6290000000-d4c4e6d7630398541f45View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0006-9000000000-a5ab86abdfdc5564d26aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0006-9000000000-dc0f72c8fa3ee9d425f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0390000000-99da4cb99d88023844adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-2950000000-37c2025a458ede4ba4d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-9300000000-c7779524725bb16e6bb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1090000000-e53ec6eaf869f0bc1d30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3190000000-157a064fd6d6fdb02accView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-6dc8ce8b6b3c630a3003View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1940000000-a7fd807b1dc9734a072cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9600000000-1b4f0741eb754f8ea91fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g4l-9400000000-b43dcb62d448c78be1c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-5090000000-21734187732a02b38c6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-26441e7a9da764f1fb51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9600000000-eab0f08f6c15cdd72817View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00di-4910000000-5d4e08b10364ff3dc525View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB11071
HMDB IDHMDB0032018
FooDB IDFDB008716
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPhenyl_salicylate
Chemspider ID8058
ChEBI ID34918
PubChem Compound ID8361
Kegg Compound IDC14163
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSLink
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1650428
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18031889
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24004914
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=7326927
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.