Metabolite 6-Hydroxyketamine
- Name
- 6-Hydroxyketamine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- 81395-75-7
- Weight
- Average: 253.725
Monoisotopic: 253.086956468 - Chemical Formula
- C13H16ClNO2
- InChI Key
- WAXHSFGMMWDOAE-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H16ClNO2/c1-15-13(8-4-7-11(16)12(13)17)9-5-2-3-6-10(9)14/h2-3,5-6,11,15-16H,4,7-8H2,1H3
- IUPAC Name
- 2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one
- SMILES
- [H]N(C)C1(CCCC(O)C1=O)C1=CC=CC=C1Cl
- Reactions
- Ketamine 6-Hydroxyketamine
- 6-Hydroxyketamine 6-Hydroxynorketamine
- Ketamine 6-Hydroxyketamine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 154.7379258 predictedDarkChem Lite v0.1.0 [M-H]- 153.59798 predictedDeepCCS 1.0 (2019) [M+H]+ 154.5174258 predictedDarkChem Lite v0.1.0 [M+H]+ 155.95598 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.7721258 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.20345 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060550
- ChemSpider
- 117908
- ChEBI
- 192729
- ChEMBL
- CHEMBL3544560
- Predicted Properties
Property Value Source Water Solubility 1.32 mg/mL ALOGPS logP 1.46 ALOGPS logP 2.48 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 13.34 Chemaxon pKa (Strongest Basic) 6.74 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 67.05 m3·mol-1 Chemaxon Polarizability 25.79 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