Metabolite Diclofenac
- Name
- Diclofenac
- Description
- Not Available
- Structure
Structure for Diclofenac
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 296.149
Monoisotopic: 295.016684015 - Chemical Formula
- C14H11Cl2NO2
- InChI Key
- DCOPUUMXTXDBNB-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
- IUPAC Name
- 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
- SMILES
- OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.517127 predictedDarkChem Lite v0.1.0 [M-H]- 155.47115 predictedDeepCCS 1.0 (2019) [M-H]- 159.517127 predictedDarkChem Lite v0.1.0 [M-H]- 159.517127 predictedDarkChem Lite v0.1.0 [M-H]- 155.47115 predictedDeepCCS 1.0 (2019) [M-H]- 155.47115 predictedDeepCCS 1.0 (2019) [M+H]+ 159.806427 predictedDarkChem Lite v0.1.0 [M+H]+ 157.82915 predictedDeepCCS 1.0 (2019) [M+H]+ 159.806427 predictedDarkChem Lite v0.1.0 [M+H]+ 159.806427 predictedDarkChem Lite v0.1.0 [M+H]+ 157.82915 predictedDeepCCS 1.0 (2019) [M+H]+ 157.82915 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.063627 predictedDarkChem Lite v0.1.0 [M+Na]+ 163.92229 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.063627 predictedDarkChem Lite v0.1.0 [M+Na]+ 160.063627 predictedDarkChem Lite v0.1.0 [M+Na]+ 163.92229 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.92229 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014724
- KEGG Compound
- C01690
- ChemSpider
- 2925
- BindingDB
- 13066
- ChEBI
- 47381
- ChEMBL
- CHEMBL139
- ZINC
- ZINC000000001281
- PharmGKB
- PA449293
- PDBe Ligand
- DIF
- Wikipedia
- Diclofenac
- Predicted Properties
Property Value Source Water Solubility 0.00447 mg/mL ALOGPS logP 4.98 ALOGPS logP 4.26 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 4 Chemaxon pKa (Strongest Basic) -2.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 75.46 m3·mol-1 Chemaxon Polarizability 27.93 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