Metabolite albendazole sulfoxide
- Name
- albendazole sulfoxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 281.331
Monoisotopic: 281.083412051 - Chemical Formula
- C12H15N3O3S
- InChI Key
- VXTGHWHFYNYFFV-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
- IUPAC Name
- methyl N-[5-(propane-1-sulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate
- SMILES
- CCCS(=O)C1=CC2=C(C=C1)N=C(N2)N=C(O)OC
- Reactions
- Albendazole albendazole sulfoxide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.1461749 predictedDarkChem Lite v0.1.0 [M-H]- 183.2588749 predictedDarkChem Lite v0.1.0 [M-H]- 168.8018 predictedDeepCCS 1.0 (2019) [M-H]- 183.1461749 predictedDarkChem Lite v0.1.0 [M-H]- 183.2588749 predictedDarkChem Lite v0.1.0 [M-H]- 168.8018 predictedDeepCCS 1.0 (2019) [M+H]+ 182.9111749 predictedDarkChem Lite v0.1.0 [M+H]+ 183.5662749 predictedDarkChem Lite v0.1.0 [M+H]+ 171.15984 predictedDeepCCS 1.0 (2019) [M+H]+ 182.9111749 predictedDarkChem Lite v0.1.0 [M+H]+ 183.5662749 predictedDarkChem Lite v0.1.0 [M+H]+ 171.15984 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.0988749 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.5882749 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.2531 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.0988749 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.5882749 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.2531 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0059609
- KEGG Compound
- C02809
- ChemSpider
- 75767
- ChEBI
- 16959
- ChEMBL
- CHEMBL1665
- Wikipedia
- Albendazole
- Predicted Properties
Property Value Source Water Solubility 0.901 mg/mL ALOGPS logP 1.18 ALOGPS logP 1.57 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 9.26 Chemaxon pKa (Strongest Basic) 3.58 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.08 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 74.53 m3·mol-1 Chemaxon Polarizability 29.48 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