Metabolite 4-Hydroxy tolbutamide
- Name
- 4-Hydroxy tolbutamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 52K8J94779
- CAS number
- Not Available
- Weight
- Average: 286.347
Monoisotopic: 286.098727764 - Chemical Formula
- C12H18N2O4S
- InChI Key
- SJRHYONYKZIRPM-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)
- IUPAC Name
- 3-butyl-1-[4-(hydroxymethyl)benzenesulfonyl]urea
- SMILES
- CCCCNC(=O)NS(=O)(=O)C1=CC=C(CO)C=C1
- Reactions
- Tolbutamide 4-Hydroxy tolbutamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.8508834 predictedDarkChem Lite v0.1.0 [M-H]- 176.9653834 predictedDarkChem Lite v0.1.0 [M-H]- 167.02925 predictedDeepCCS 1.0 (2019) [M+H]+ 178.1599834 predictedDarkChem Lite v0.1.0 [M+H]+ 178.3132834 predictedDarkChem Lite v0.1.0 [M+H]+ 169.38728 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.9744834 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.6183834 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.48048 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0006408
- ChemSpider
- 3529
- BindingDB
- 224813
- ChEBI
- 63799
- ChEMBL
- CHEMBL3942720
- ZINC
- ZINC000002516902
- Predicted Properties
Property Value Source Water Solubility 0.676 mg/mL ALOGPS logP 1.13 ALOGPS logP 1.01 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 4.33 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.5 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 72.04 m3·mol-1 Chemaxon Polarizability 29.64 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