Record Information
Version1.0
Creation Date2016-05-25 18:49:02 UTC
Update Date2016-11-09 01:17:34 UTC
Accession NumberCHEM022725
Identification
Common NameRofecoxib-threo-3,4-dihydrohydroxy acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
4-Hydroxy-3-(4-methanesulfonylphenyl)-2-phenylbutanoateGenerator
4-Hydroxy-3-(4-methanesulphonylphenyl)-2-phenylbutanoateGenerator
4-Hydroxy-3-(4-methanesulphonylphenyl)-2-phenylbutanoic acidGenerator
Chemical FormulaC17H18O5S
Average Molecular Mass334.387 g/mol
Monoisotopic Mass334.087 g/mol
CAS Registry NumberNot Available
IUPAC Name4-hydroxy-3-(4-methanesulfonylphenyl)-2-phenylbutanoic acid
Traditional Name4-hydroxy-3-(4-methanesulfonylphenyl)-2-phenylbutanoic acid
SMILESCS(=O)(=O)C1=CC=C(C=C1)C(CO)C(C(O)=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)
InChI KeyBBBDYOCLJIKLKC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • 3-phenylpropanoic-acid
  • Benzenesulfonyl group
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfone
  • Sulfonyl
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • 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 Solubility0.1 g/LALOGPS
logP1.45ALOGPS
logP1.5ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.68ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity87.04 m³·mol⁻¹ChemAxon
Polarizability33.57 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, Positivesplash10-0a4r-1492000000-d80b41bcd124b52c7b72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0139000000-e89a4cd8aa85bc0833b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bj-0294000000-0ccd4c38abf6db9a1812Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-2290000000-a821f83533d82b81cefbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1139000000-cc3faf4bbf138ac268f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-8795000000-86490b3c40b19c7e8521Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-7e660f12dcb646e68a36Spectrum
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 IDHMDB0061184
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID74995008
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available