Metabolite 5-Hydroxysulfamethoxazole
- Name
- 5-Hydroxysulfamethoxazole
- Description
- 5-Hydroxysulfamethoxazole belongs to the family of Aminophenol Derivatives. 5-Hydroxysulfamethoxazole is a metabolite of Sulfamethoxazole. Sulfamethoxazole (abbreviated SMZ or SMX) is a sulfonamide bacteriostatic antibiotic.
- Structure
Structure for 5-Hydroxysulfamethoxazole
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 269.277
Monoisotopic: 269.047026545 - Chemical Formula
- C10H11N3O4S
- InChI Key
- CECJOLRUXWTJHV-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H11N3O4S/c11-7-1-3-9(4-2-7)18(15,16)13-10-5-8(6-14)17-12-10/h1-5,14H,6,11H2,(H,12,13)
- IUPAC Name
- 4-amino-N-[5-(hydroxymethyl)-1,2-oxazol-3-yl]benzene-1-sulfonamide
- SMILES
- NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(CO)=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.3419831 predictedDarkChem Lite v0.1.0 [M-H]- 168.08684 predictedDeepCCS 1.0 (2019) [M+H]+ 173.3126831 predictedDarkChem Lite v0.1.0 [M+H]+ 170.44484 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.1604831 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.53798 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060529
- ChemSpider
- 8531169
- ChEBI
- 178673
- ZINC
- ZINC000038601097
- Predicted Properties
Property Value Source Water Solubility 1.36 mg/mL ALOGPS logP 0.48 ALOGPS logP -0.26 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 6.12 Chemaxon pKa (Strongest Basic) 1.94 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 118.45 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 66.04 m3·mol-1 Chemaxon Polarizability 25.99 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