Metabolite albendazole sulfone
- Name
- albendazole sulfone
- Description
- Not Available
- Structure
Structure for albendazole sulfone
- Synonyms
- Not Available
- UNII
- 1UIC88380G
- CAS number
- Not Available
- Weight
- Average: 297.33
Monoisotopic: 297.078326673 - Chemical Formula
- C12H15N3O4S
- InChI Key
- CLSJYOLYMZNKJB-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
- IUPAC Name
- N-[6-(propane-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]methoxycarboximidic acid
- SMILES
- CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)N=C(O)OC
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.817563 predictedDarkChem Lite v0.1.0 [M-H]- 184.105163 predictedDarkChem Lite v0.1.0 [M-H]- 173.11061 predictedDeepCCS 1.0 (2019) [M+H]+ 184.207963 predictedDarkChem Lite v0.1.0 [M+H]+ 184.171563 predictedDarkChem Lite v0.1.0 [M+H]+ 175.4686 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.557063 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.400563 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.56175 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060561
- KEGG Compound
- C16626
- ChemSpider
- 48031
- ChEBI
- 80620
- ChEMBL
- CHEMBL1779650
- ZINC
- ZINC000005424275
- Predicted Properties
Property Value Source Water Solubility 0.178 mg/mL ALOGPS logP 0.86 ALOGPS logP 2.15 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 2.98 Chemaxon pKa (Strongest Basic) 1.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 104.64 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 75.15 m3·mol-1 Chemaxon Polarizability 30 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon