Metabolite Lorazepam glucuronide
- Name
- Lorazepam glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- P0G8I56129
- CAS number
- Not Available
- Weight
- Average: 497.282
Monoisotopic: 496.044020976 - Chemical Formula
- C21H18Cl2N2O8
- InChI Key
- IWOJSSFCRQKNKN-IFBJMGMISA-N
- InChI
- InChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O
- Reactions
- Lorazepam Lorazepam glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.5770977 predictedDarkChem Lite v0.1.0 [M-H]- 198.86328 predictedDeepCCS 1.0 (2019) [M+H]+ 208.7602977 predictedDarkChem Lite v0.1.0 [M+H]+ 201.25885 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.7161977 predictedDarkChem Lite v0.1.0 [M+Na]+ 207.1715 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0041917
- ChemSpider
- 56677
- ChEBI
- 185278
- Predicted Properties
Property Value Source Water Solubility 0.0765 mg/mL ALOGPS logP 2.06 ALOGPS logP 2.8 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 1.1 Chemaxon pKa (Strongest Basic) -1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 161.4 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 115.74 m3·mol-1 Chemaxon Polarizability 46.01 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon