3-Phenoxypropionic acid (CHEM035381)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:43:00 UTC
Update Date2016-11-09 01:21:18 UTC
Accession NumberCHEM035381
Identification
Common Name3-Phenoxypropionic acid
ClassSmall Molecule
Description3-Phenoxypropionic acid is a histamine H3 (H3 receptors controls histaminergic neuron activity) receptor antagonist (PMID 16246552).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-PhenoxypropionateGenerator
3-Phenoxy-propanoateHMDB
3-Phenoxy-propanoic acidHMDB
3-PhenoxypropanoateHMDB, Generator
3-Phenoxypropanoic acidHMDB
b-PhenoxypropionateHMDB
b-Phenoxypropionic acidHMDB
beta-PhenoxypropionateHMDB
beta-Phenoxypropionic acidHMDB
3-Phenoxypropionic acidMeSH
Chemical FormulaC9H10O3
Average Molecular Mass166.174 g/mol
Monoisotopic Mass166.063 g/mol
CAS Registry Number7170-38-9
IUPAC Name3-phenoxypropanoic acid
Traditional Nameβ-phenoxypropionic acid
SMILESOC(=O)CCOC1=CC=CC=C1
InChI IdentifierInChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChI KeyBUSOTUQRURCMCM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-phenoxypropionic acids. These are aromatic compounds containing a 3-phenoxypropionic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub Class3-phenoxypropionic acids
Direct Parent3-phenoxypropionic acids
Alternative Parents
Substituents
  • 3-phenoxypropionic acid
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl 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 DescriptorsNot Available
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 Solubility3.62 g/LALOGPS
logP1.52ALOGPS
logP1.53ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.31 m³·mol⁻¹ChemAxon
Polarizability16.96 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-0007-9200000000-030ca7339f3e4b2dce6fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-9300000000-825e73711cf9a3cb60e4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00kb-0900000000-a1fb205661d5eb6feec2Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-000i-9200000000-54e6c3689cab25558c8fSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-00b9-9000000000-b3403c57e643ed7e5148Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-670c8ca5c6c83eef2531Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-3900000000-c6a963beedc1a04a1e0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-8244960af1516bc74810Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-48f7aee81c18032ed847Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9600000000-243e85f6a138474468dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ef6a78a7fe21057b5a46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-dfe59d67c9ea59bf2c51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-08485aaf085c13d5129aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-08485aaf085c13d5129aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-1900000000-1de31f3d943260d3aa75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9100000000-da240a5ba35b5f78bd28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-01c5e8d22dffe6e5a5b2Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
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 IDNot Available
HMDB IDHMDB0002229
FooDB IDFDB022919
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6561
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID73626
ChEBI IDNot Available
PubChem Compound ID81596
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Vaccaro WD, Sher R, Berlin M, Shih NY, Aslanian R, Schwerdt JH, McCormick KD, Piwinski JJ, West RE Jr, Anthes JC, Williams SM, Wu RL, She HS, Rivelli MA, Mutter JC, Corboz MR, Hey JA, Favreau L: Novel histamine H3 receptor antagonists based on the 4-[(1H-imidazol-4-yl)methyl]piperidine scaffold. Bioorg Med Chem Lett. 2006 Jan 15;16(2):395-9. Epub 2005 Oct 21.