Metabolite 4-Hydroxyketamine
- Name
- 4-Hydroxyketamine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 253.725
Monoisotopic: 253.086956468 - Chemical Formula
- C13H16ClNO2
- InChI Key
- RHZRNGQIDYHQPV-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H16ClNO2/c1-15-13(8-9(16)6-7-12(13)17)10-4-2-3-5-11(10)14/h2-5,9,15-16H,6-8H2,1H3
- IUPAC Name
- 2-(2-chlorophenyl)-4-hydroxy-2-(methylamino)cyclohexan-1-one
- SMILES
- CNC1(CC(O)CCC1=O)C1=CC=CC=C1Cl
- Reactions
- Ketamine 4-Hydroxyketamine
- 4-Hydroxyketamine 4-Hydroxynorketamine
- Ketamine 4-Hydroxyketamine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 155.9682258 predictedDarkChem Lite v0.1.0 [M-H]- 152.92896 predictedDeepCCS 1.0 (2019) [M+H]+ 155.6542258 predictedDarkChem Lite v0.1.0 [M+H]+ 155.28697 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.8529258 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.53044 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014017
- ChemSpider
- 35032782
- ChEBI
- 169880
- Predicted Properties
Property Value Source Water Solubility 1.12 mg/mL ALOGPS logP 1.25 ALOGPS logP 1.89 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 15.16 Chemaxon pKa (Strongest Basic) 6.75 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 2 Chemaxon Refractivity 67.18 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