Metabolite 8-OH-ondansetron
- Name
- 8-OH-ondansetron
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 20UA9420EZ
- CAS number
- Not Available
- Weight
- Average: 309.369
Monoisotopic: 309.147726864 - Chemical Formula
- C18H19N3O2
- InChI Key
- XVDKMEPUFIAQFH-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H19N3O2/c1-11-19-8-9-21(11)10-12-6-7-14-16(18(12)23)13-4-3-5-15(22)17(13)20(14)2/h3-5,8-9,12,22H,6-7,10H2,1-2H3
- IUPAC Name
- 8-hydroxy-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one
- SMILES
- [H]C1=C([H])N(C(=N1)C([H])([H])[H])C([H])([H])C1([H])C(=O)C2=C(N(C3=C(O)C([H])=C([H])C([H])=C23)C([H])([H])[H])C([H])([H])C1([H])[H]
- Reactions
- Ondansetron 8-OH-ondansetron
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.2278285 predictedDarkChem Lite v0.1.0 [M-H]- 178.84338 predictedDeepCCS 1.0 (2019) [M+H]+ 187.5582285 predictedDarkChem Lite v0.1.0 [M+H]+ 180.75142 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.7684285 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.09262 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 14351141
- Predicted Properties
Property Value Source Water Solubility 0.462 mg/mL ALOGPS logP 2.03 ALOGPS logP 1.93 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 9.05 Chemaxon pKa (Strongest Basic) 7.34 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.05 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 88.76 m3·mol-1 Chemaxon Polarizability 34.04 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon