Metabolite N,O-didesmethyltramadol
- Name
- N,O-didesmethyltramadol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- F6F6QC876T
- CAS number
- Not Available
- Weight
- Average: 235.322
Monoisotopic: 235.157228921 - Chemical Formula
- C14H21NO2
- InChI Key
- CJXNQQLTDXASSR-OCCSQVGLSA-N
- InChI
- InChI=1S/C14H21NO2/c1-15-10-12-5-2-3-8-14(12,17)11-6-4-7-13(16)9-11/h4,6-7,9,12,15-17H,2-3,5,8,10H2,1H3/t12-,14+/m1/s1
- IUPAC Name
- 3-[(1R,2R)-1-hydroxy-2-[(methylamino)methyl]cyclohexyl]phenol
- SMILES
- CNC[C@H]1CCCC[C@]1(O)C1=CC(O)=CC=C1
- Reactions
- Tramadol O-Desmethyltramadol
- O-Desmethyltramadol O-Desmethyl-tramado glucuronide
- O-Desmethyltramadol N,O-didesmethyltramadol
- N,O-didesmethyltramadol N,N,O-tridesmethyl-tramadol
- Tramadol N-Desmethyltramadol
- N-Desmethyltramadol N,O-didesmethyltramadol
- N-Desmethyltramadol N,N-didesmethyltramadol
- N,N-didesmethyltramadol N,N,O-tridesmethyl-tramadol
- Tramadol O-Desmethyltramadol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.5134134 predictedDarkChem Lite v0.1.0 [M-H]- 155.52235 predictedDeepCCS 1.0 (2019) [M+H]+ 162.9988134 predictedDarkChem Lite v0.1.0 [M+H]+ 157.88036 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.7088134 predictedDarkChem Lite v0.1.0 [M+Na]+ 163.9735 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060851
- ChemSpider
- 7991856
- ChEBI
- 173687
- ZINC
- ZINC000002525891
- Predicted Properties
Property Value Source Water Solubility 0.884 mg/mL ALOGPS logP 1.71 ALOGPS logP 1.03 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 9.22 Chemaxon pKa (Strongest Basic) 10.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 52.49 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 68.49 m3·mol-1 Chemaxon Polarizability 26.73 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