Fenoprofen (CHEM022139)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:21:23 UTC
Update Date2016-11-09 01:17:26 UTC
Accession NumberCHEM022139
Identification
Common NameFenoprofen
ClassSmall Molecule
DescriptionAn anti-inflammatory aFenoprofen and antipyretic highly bound to plasma proteins. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+-)-2-(3-Phenoxyphenyl)propionic acidChEBI
(+-)-m-Phenoxyhydratropic acidChEBI
2-(3-Phenoxyphenyl)propionic acidChEBI
2-(m-Phenoxyphenyl)propionic acidChEBI
alpha-(m-Phenoxyphenyl)propionic acidChEBI
alpha-Methyl-3-phenoxybenzeneacetic acidChEBI
FenoprofeneChEBI
FenoprofenoChEBI
FenoprofenumChEBI
(+-)-2-(3-Phenoxyphenyl)propionateGenerator
(+-)-m-PhenoxyhydratropateGenerator
2-(3-Phenoxyphenyl)propionateGenerator
2-(m-Phenoxyphenyl)propionateGenerator
a-(m-Phenoxyphenyl)propionateGenerator
a-(m-Phenoxyphenyl)propionic acidGenerator
alpha-(m-Phenoxyphenyl)propionateGenerator
Α-(m-phenoxyphenyl)propionateGenerator
Α-(m-phenoxyphenyl)propionic acidGenerator
a-Methyl-3-phenoxybenzeneacetateGenerator
a-Methyl-3-phenoxybenzeneacetic acidGenerator
alpha-Methyl-3-phenoxybenzeneacetateGenerator
Α-methyl-3-phenoxybenzeneacetateGenerator
Α-methyl-3-phenoxybenzeneacetic acidGenerator
Feneprofen calcium salt dihydrateHMDB
Fenoprofen calciumHMDB
Fenoprofen calcium hydrateHMDB
Calcium, fenoprofenHMDB
Fenoprofen dihydrate, calcium saltHMDB
NalfonHMDB
NalgesicHMDB
Fenoprofen, anhydrous, calcium saltHMDB
Chemical FormulaC15H14O3
Average Molecular Mass242.270 g/mol
Monoisotopic Mass242.094 g/mol
CAS Registry Number34597-40-5
IUPAC Name2-(3-phenoxyphenyl)propanoic acid
Traditional Namefenoprofen
SMILESCC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1
InChI IdentifierInChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)
InChI KeyRDJGLLICXDHJDY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • 2-phenylpropanoic-acid
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.081 g/LALOGPS
logP3.87ALOGPS
logP3.65ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)-8.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.18 m³·mol⁻¹ChemAxon
Polarizability25.3 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-4920000000-d5b009ac51d1a009654fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0002-9430000000-d3139bfe3d51e590f420Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0002-0900000000-856a8aff822346800d28Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0002-0900000000-856a8aff822346800d28Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0002-0900000000-856a8aff822346800d28Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0002-0900000000-0b8ab61fb369335a1792Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0udi-0900000000-0a6fe356f953cf25a938Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0390000000-a7dcddcdf276077845ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1950000000-e911262fea4253a2bc1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-5900000000-5a1de84e2ebbf6ebb083Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0390000000-10cd32d4365175fef19fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-2950000000-899958861c820483a049Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-5dd892f971b30ad34901Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0190000000-daf8b691421920a0f11dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-65a830ad4dcd2a71626bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-47cc120d0ebd44f6312aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0930000000-b9e59b0c88ade89dffbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1910000000-73bfe1b341a814b37f5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gdi-4900000000-40afa111e56b90bca828Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB00573
HMDB IDHMDB0014713
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link_Fenoprofen
Chemspider ID3225
ChEBI ID5004
PubChem Compound ID3342
Kegg Compound IDC06997
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21328296
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21342694
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25554116
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=28166217
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=30168706
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=4616811