Metabolite Cocaethylene
- Name
- Cocaethylene
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- FJO3071W5Y
- CAS number
- Not Available
- Weight
- Average: 317.3795
Monoisotopic: 317.162708229 - Chemical Formula
- C18H23NO4
- InChI Key
- NMPOSNRHZIWLLL-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3
- IUPAC Name
- ethyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
- SMILES
- CCOC(=O)C1C2CCC(CC1OC(=O)C1=CC=CC=C1)N2C
- Reactions
- Cocaine Cocaethylene
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.7208403 predictedDarkChem Lite v0.1.0 [M-H]- 171.42772 predictedDeepCCS 1.0 (2019) [M+H]+ 183.2549403 predictedDarkChem Lite v0.1.0 [M+H]+ 173.78572 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.2271403 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.19963 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0041860
- ChemSpider
- 2723
- BindingDB
- 94624
- ChEBI
- 182818
- ChEMBL
- CHEMBL127457
- Wikipedia
- Cocaethylene
- Predicted Properties
Property Value Source Water Solubility 2.16 mg/mL ALOGPS logP 2.53 ALOGPS logP 2.64 Chemaxon logS -2.2 ALOGPS pKa (Strongest Basic) 8.77 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 55.84 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 85.91 m3·mol-1 Chemaxon Polarizability 33.98 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 Yes Chemaxon