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Record Information
Version3.6
Creation Date2013-07-09 16:07:35 UTC
Update Date2016-02-11 08:15:32 UTC
HMDB IDHMDB60925
Secondary Accession NumbersNone
Metabolite Identification
Common NameThiophene-4,5-epoxide
DescriptionThiophene-4,5-epoxide is a metabolite of suprofen. Suprofen is a non-steroidal anti-inflammatory drug (NSAID) developed by Janssen Pharmaceutica that was marketed as 1% eye drops under the trade name Profenal. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H12O4S
Average Molecular Weight276.308
Monoisotopic Molecular Weight276.045629562
IUPAC Name2-(4-{6-oxa-2-thiabicyclo[3.1.0]hex-3-ene-3-carbonyl}phenyl)propanoic acid
Traditional Name2-(4-{6-oxa-2-thiabicyclo[3.1.0]hex-3-ene-3-carbonyl}phenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC2OC2S1
InChI Identifier
InChI=1/C14H12O4S/c1-7(13(16)17)8-2-4-9(5-3-8)12(15)11-6-10-14(18-10)19-11/h2-7,10,14H,1H3,(H,16,17)
InChI KeyInChIKey=SDGBIPHZPNRUFG-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Membrane (predicted from logP)
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
Water Solubility0.1 mg/mLALOGPS
logP2.06ALOGPS
logP2.25ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.74ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.9 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity72.65 m3·mol-1ChemAxon
Polarizability27.58 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00163
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB60925
Metagene LinkHMDB60925
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available