Showing metabocard for 3-Phenoxybenzoic acid (BMDB0096132)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:43 UTC
Update Date2020-04-22 18:56:15 UTC
BMDB IDBMDB0096132
Secondary Accession Numbers
  • BMDB96132
Metabolite Identification
Common Name3-Phenoxybenzoic acid
Description3-Phenoxybenzoic acid, also known as 3-carboxybiphenyl ether or 3-PHOC6H4CO2H, 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. Based on a literature review a significant number of articles have been published on 3-Phenoxybenzoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Carboxybiphenyl etherChEBI
3-Carboxydiphenyl etherChEBI
3-PHOC6H4CO2HChEBI
3-PHOC6H4COOHChEBI
Diphenyl ether 3-carboxylic acidChEBI
m-Carboxydiphenyl etherChEBI
m-Phenoxybenzoic acidChEBI
Meta-phenoxybenzoic acidChEBI
Diphenyl ether 3-carboxylateGenerator
m-PhenoxybenzoateGenerator
Meta-phenoxybenzoateGenerator
3-PhenoxybenzoateGenerator
m-(Phenyloxy)benzoic acidHMDB
3-PBAHMDB
Chemical FormulaC13H10O3
Average Molecular Weight214.2167
Monoisotopic Molecular Weight214.062994186
IUPAC Name3-phenoxybenzoic acid
Traditional NameM-phenoxybenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(OC2=CC=CC=C2)=CC=C1
InChI Identifier
InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
InChI KeyNXTDJHZGHOFSQG-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
  • Diaryl ether
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.41ALOGPS
logP3.13ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.56 m³·mol⁻¹ChemAxon
Polarizability21.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-1910000000-af509ed79042bc0a02c3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-8940000000-9b1bea120465bcb8c9b1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-03xr-0490000000-e5bc2c37a41ce0909c5dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-014i-0900000000-c1d77b65d6a9369e9c26View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0190000000-fd2a3f5f6b6d2a2d2368View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-02tc-5940000000-0ae711d67fb6f376b445View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-9100000000-3bf285923fcc937e2402View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-9000000000-ad5313a9ac3db52aaac3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-9000000000-e3890ff580dc3e9b9cc6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-9000000000-e3890ff580dc3e9b9cc6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0090000000-05e92409776e9fea1f1eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-02tc-5940000000-635aff2a135b2cdf24a3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-9100000000-095fc2290ccda6d6866cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-9000000000-e3890ff580dc3e9b9cc6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-9000000000-e3890ff580dc3e9b9cc6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-9000000000-e3890ff580dc3e9b9cc6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-014i-0900000000-d4368a2905a08117f48fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00di-0900000000-8b24297a055db23ae616View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00di-0900000000-74109ff0b9ade2a2bae9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00di-0900000000-db528ca088a46b528c2cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-0900000000-74109ff0b9ade2a2bae9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-fd730d27c745ebb99a81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0290000000-a0bc3b27f936068c774fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9200000000-2c86704a8458f6b109fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0390000000-0d55c038aee8033d63e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-0950000000-77ebbbde6ca10d542f00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-64c50a5f77e2d3e9dd75View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0041807
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111667
KNApSAcK IDNot Available
Chemspider ID18409
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19539
PDB IDNot Available
ChEBI ID72631
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available