Metabolite Phenobarbital O-glucuronide
- Name
- Phenobarbital O-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 424.3588
Monoisotopic: 424.11179487 - Chemical Formula
- C18H20N2O10
- InChI Key
- RQTUXVFRLKPUJG-ZAOAHOKWSA-N
- InChI
- InChI=1S/C18H20N2O10/c1-2-18(15(26)19-17(28)20-16(18)27)7-3-5-8(6-4-7)29-14-11(23)9(21)10(22)12(30-14)13(24)25/h3-6,9-12,14,21-23H,2H2,1H3,(H,24,25)(H2,19,20,26,27,28)/t9-,10-,11+,12-,14?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1
- Reactions
- Phenobarbital p-Hydroxyphenobarbital
- p-Hydroxyphenobarbital Phenobarbital O-sulfate
- p-Hydroxyphenobarbital Phenobarbital O-glucuronide
- Phenobarbital p-Hydroxyphenobarbital
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.94943 predictedDeepCCS 1.0 (2019) [M+H]+ 198.34499 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.76537 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 5.54 mg/mL ALOGPS logP -0.33 ALOGPS logP -0.85 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 3.22 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 191.72 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 93.74 m3·mol-1 Chemaxon Polarizability 39.25 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon