4'-5-dihydroxydiclofenac (CHEM043826)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:19:04 UTC
Update Date2026-03-26 20:21:45 UTC
Accession NumberCHEM043826
Identification
Common Name4'-5-dihydroxydiclofenac
ClassSmall Molecule
DescriptionA monocarboxylic acid that is the 4',5-dihydroxylated metabolite of diclofenac.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2-(2,6-Dichloro-4-hydroxyanilino)-5-hydroxyphenyl)acetic acidChEBI
4',5-Dihydroxy DCFChEBI
(2-(2,6-Dichloro-4-hydroxyanilino)-5-hydroxyphenyl)acetateGenerator
Chemical FormulaC14H11Cl2NO4
Average Molecular Mass328.147 g/mol
Monoisotopic Mass327.007 g/mol
CAS Registry Number69002-86-4
IUPAC Name2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]-5-hydroxyphenyl}acetic acid
Traditional Name4',5-dihydroxydiclofenac
SMILESOC(=O)CC1=CC(O)=CC=C1NC1=C(Cl)C=C(O)C=C1Cl
InChI IdentifierInChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)
InChI KeyDRZFITWJHHNHAD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • P-aminophenol
  • Aminophenol
  • 1,3-dichlorobenzene
  • Aniline or substituted anilines
  • 3-halophenol
  • 3-chlorophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aryl chloride
  • Aryl halide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.061 g/LALOGPS
logP3.9ALOGPS
logP3.65ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.61ChemAxon
pKa (Strongest Basic)0.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area89.79 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity79.42 m³·mol⁻¹ChemAxon
Polarizability30.11 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0039000000-5b0283a3202bee1f1283Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0293000000-d6eba0b2751adeb48b0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1490000000-faef7b36a7f3a7b61659Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0049000000-59834ea25ab229161ff4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057i-0079000000-601fa4075b62c9f0bd4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-4492000000-8ba3d52ffcb9adc80190Spectrum
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 IDNot Available
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 ID223401
PubChem Compound ID3052567
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10449188
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15265128
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2118185