Metabolite 4',5-Dihydroxydiclofenac
- Name
- 4',5-Dihydroxydiclofenac
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 6US4Q8M8J7
- CAS number
- Not Available
- Weight
- Average: 328.147
Monoisotopic: 327.006513259 - Chemical Formula
- C14H11Cl2NO4
- InChI Key
- DRZFITWJHHNHAD-UHFFFAOYSA-N
- InChI
- InChI=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)
- IUPAC Name
- 2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]-5-hydroxyphenyl}acetic acid
- SMILES
- OC(=O)CC1=CC(O)=CC=C1NC1=C(Cl)C=C(O)C=C1Cl
- Reactions
- Diclofenac 5-hydroxy diclofenac
- 5-hydroxy diclofenac 5,N-dihydroxy diclofenac
- 5-hydroxy diclofenac 4',5-Dihydroxydiclofenac
- 5-hydroxy diclofenac 5-hydroxy-4-glutathione conjugated diclofenac
- 5-hydroxy diclofenac 5-hydroxy-6-glutathione conjugated diclofenac
- Diclofenac 5-hydroxy diclofenac
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 161.43275 predictedDeepCCS 1.0 (2019) [M+H]+ 163.79076 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.0258 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 2314363
- BindingDB
- 50228770
- ChEBI
- 223401
- ChEMBL
- CHEMBL1032
- ZINC
- ZINC000026401423
- Predicted Properties
Property Value Source Water Solubility 0.0611 mg/mL ALOGPS logP 3.9 ALOGPS logP 3.65 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 3.61 Chemaxon pKa (Strongest Basic) 0.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 89.79 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 79.42 m3·mol-1 Chemaxon Polarizability 30.11 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon