Metabolite 2-hydroxymetronidazole
- Name
- 2-hydroxymetronidazole
- Description
- Not Available
- Structure
Structure for 2-hydroxymetronidazole
- Synonyms
- Not Available
- UNII
- 7RUI9488IL
- CAS number
- Not Available
- Weight
- Average: 187.155
Monoisotopic: 187.059305782 - Chemical Formula
- C6H9N3O4
- InChI Key
- AEHPOYAOLCAMIU-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2
- IUPAC Name
- 2-[2-(hydroxymethyl)-5-nitro-1H-imidazol-1-yl]ethan-1-ol
- SMILES
- OCCN1C(CO)=NC=C1N(=O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 142.48984 predictedDarkChem Lite v0.1.0 [M-H]- 137.57751 predictedDeepCCS 1.0 (2019) [M+H]+ 143.46994 predictedDarkChem Lite v0.1.0 [M+H]+ 141.41072 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.01134 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.69104 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 108713
- ChEMBL
- CHEMBL3544702
- ZINC
- ZINC000005116976
- Predicted Properties
Property Value Source Water Solubility 12.3 mg/mL ALOGPS logP -0.97 ALOGPS logP -1.3 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 13.77 Chemaxon pKa (Strongest Basic) 1.27 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 104.1 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 42.92 m3·mol-1 Chemaxon Polarizability 16.76 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon