Metabolite Terbutaline Glucuronide
- Name
- Terbutaline Glucuronide
- Description
- Not Available
- Structure
Structure for Terbutaline Glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 225.2842
Monoisotopic: 225.136493479 - Chemical Formula
- C12H19NO3
- InChI Key
- XWTYSIMOBUGWOL-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
- IUPAC Name
- 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
- SMILES
- CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.9607946 predictedDarkChem Lite v0.1.0 [M-H]- 151.51012 predictedDeepCCS 1.0 (2019) [M-H]- 163.9607946 predictedDarkChem Lite v0.1.0 [M-H]- 163.9607946 predictedDarkChem Lite v0.1.0 [M-H]- 151.51012 predictedDeepCCS 1.0 (2019) [M-H]- 151.51012 predictedDeepCCS 1.0 (2019) [M+H]+ 164.4871946 predictedDarkChem Lite v0.1.0 [M+H]+ 153.86813 predictedDeepCCS 1.0 (2019) [M+H]+ 164.4871946 predictedDarkChem Lite v0.1.0 [M+H]+ 164.4871946 predictedDarkChem Lite v0.1.0 [M+H]+ 153.86813 predictedDeepCCS 1.0 (2019) [M+H]+ 153.86813 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.2764946 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.96138 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.2764946 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.2764946 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.96138 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.96138 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source logP 0.44 Chemaxon pKa (Strongest Acidic) 8.86 Chemaxon pKa (Strongest Basic) 9.76 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 72.72 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 63.04 m3·mol-1 Chemaxon Polarizability 24.78 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon