Metabolite 6-Hydroxyetodolac
- Name
- 6-Hydroxyetodolac
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- External IDs
- RAK 901 / RAK-901
- UNII
- JCH8N6A1AY
- CAS number
- 101901-06-8
- Weight
- Average: 303.3529
Monoisotopic: 303.147058165 - Chemical Formula
- C17H21NO4
- InChI Key
- GQHWDDBALZVXBU-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H21NO4/c1-3-10-7-11(19)8-13-12-5-6-22-17(4-2,9-14(20)21)16(12)18-15(10)13/h7-8,18-19H,3-6,9H2,1-2H3,(H,20,21)
- IUPAC Name
- 2-{1,8-diethyl-6-hydroxy-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid
- SMILES
- CCC1=CC(O)=CC2=C1NC1=C2CCOC1(CC)CC(O)=O
- Reactions
- Etodolac 6-Hydroxyetodolac
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.3096035 predictedDarkChem Lite v0.1.0 [M-H]- 177.65688 predictedDeepCCS 1.0 (2019) [M+H]+ 185.0841035 predictedDarkChem Lite v0.1.0 [M+H]+ 180.01488 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.1620035 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.10802 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060543
- ChemSpider
- 14244288
- ChEMBL
- CHEMBL873
- Predicted Properties
Property Value Source Water Solubility 0.172 mg/mL ALOGPS logP 2.7 ALOGPS logP 3.14 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 4.45 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 82.55 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 83.14 m3·mol-1 Chemaxon Polarizability 33.02 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon