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Record Information
Version3.6
Creation Date2012-09-06 15:00:40 UTC
Update Date2016-02-11 01:27:51 UTC
HMDB IDHMDB13976
Secondary Accession NumbersNone
Metabolite Identification
Common Name3'-Hydroxydiclofenac
Description3'-Hydroxydiclofenac is only found in individuals that have used or taken Diclofenac. 3'-Hydroxydiclofenac is a metabolite of Diclofenac. 3'-hydroxydiclofenac belongs to the family of Phenylacetic Acid Derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
Structure
Thumb
Synonyms
ValueSource
(O-(2,6-dichloro-3-hydroxyanilino)Phenyl)acetic acidChEBI
3'-OH DCFChEBI
(O-(2,6-dichloro-3-hydroxyanilino)Phenyl)acetateGenerator
{2-[(2,6-dichloro-3-hydroxyphenyl)amino]phenyl}acetic acidHMDB
Chemical FormulaC14H11Cl2NO3
Average Molecular Weight312.148
Monoisotopic Molecular Weight311.011598637
IUPAC Name2-{2-[(2,6-dichloro-3-hydroxyphenyl)amino]phenyl}acetic acid
Traditional Name3'-hydroxydiclofenac
CAS Registry Number69002-85-3
SMILES
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C(O)=CC=C1Cl
InChI Identifier
InChI=1S/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)
InChI KeyInChIKey=HYPJZSYXUWYJDG-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetic acid derivatives
Direct ParentPhenylacetic acid derivatives
Alternative Parents
Substituents
  • Phenylacetate
  • Substituted aniline
  • 4-chlorophenol
  • 2-chlorophenol
  • 2-halophenol
  • 4-halophenol
  • 1,3-dichlorobenzene
  • Aminophenol
  • Phenol
  • Aniline
  • Aryl halide
  • Aryl chloride
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
  • Endogenous
Biofunction
  • Waste products
Application
  • Pharmaceutical, waste
Cellular locations
  • Extracellular
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 Solubility0.01 mg/mLALOGPS
logP4.23ALOGPS
logP3.96ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity77.44 m3·mol-1ChemAxon
Polarizability28.95 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00146
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID100604
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB13976
Metagene LinkHMDB13976
METLIN IDNot Available
PubChem Compound112230
PDB IDNot Available
ChEBI ID223792
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available