Metabolite 3-Hydroxychlorpropamide
- Name
- 3-Hydroxychlorpropamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 292.739
Monoisotopic: 292.028455311 - Chemical Formula
- C10H13ClN2O4S
- InChI Key
- RXFPYNAVFFDUJE-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H13ClN2O4S/c1-2-5-12-10(15)13-18(16,17)7-3-4-8(11)9(14)6-7/h3-4,6,14H,2,5H2,1H3,(H2,12,13,15)
- IUPAC Name
- N-(4-chloro-3-hydroxybenzenesulfonyl)propane-1-carbamimidic acid
- SMILES
- CCCN=C(O)NS(=O)(=O)C1=CC(O)=C(Cl)C=C1
- Reactions
- Chlorpropamide 3-Hydroxychlorpropamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.9201267 predictedDarkChem Lite v0.1.0 [M-H]- 168.9201267 predictedDarkChem Lite v0.1.0 [M-H]- 162.55351 predictedDeepCCS 1.0 (2019) [M-H]- 162.55351 predictedDeepCCS 1.0 (2019) [M+H]+ 169.8469267 predictedDarkChem Lite v0.1.0 [M+H]+ 169.8469267 predictedDarkChem Lite v0.1.0 [M+H]+ 164.91151 predictedDeepCCS 1.0 (2019) [M+H]+ 164.91151 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.9720267 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.9720267 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.00465 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.00465 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014025
- ChemSpider
- 30776729
- ChEBI
- 143302
- ZINC
- ZINC000095617666
- Predicted Properties
Property Value Source Water Solubility 0.285 mg/mL ALOGPS logP 1.74 ALOGPS logP 2.46 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 1.68 Chemaxon pKa (Strongest Basic) -0.63 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 98.99 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 67.94 m3·mol-1 Chemaxon Polarizability 27.13 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon