Metabolite 6-hydroxychlorzoxazone
- Name
- 6-hydroxychlorzoxazone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- M5YLT4Y73F
- CAS number
- Not Available
- Weight
- Average: 185.565
Monoisotopic: 184.987970706 - Chemical Formula
- C7H4ClNO3
- InChI Key
- AGLXDWOTVQZHIQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)
- IUPAC Name
- 5-chloro-1,3-benzoxazole-2,6-diol
- SMILES
- OC1=NC2=C(O1)C=C(O)C(Cl)=C2
- Reactions
- Chlorzoxazone 6-hydroxychlorzoxazone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 129.6281422 predictedDarkChem Lite v0.1.0 [M-H]- 133.99417 predictedDeepCCS 1.0 (2019) [M+H]+ 130.9130422 predictedDarkChem Lite v0.1.0 [M+H]+ 136.71945 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.3736422 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.32622 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060998
- ChemSpider
- 2633
- ChEBI
- 184399
- ChEMBL
- CHEMBL3182250
- ZINC
- ZINC000095932071
- Predicted Properties
Property Value Source Water Solubility 7.78 mg/mL ALOGPS logP 1.94 ALOGPS logP 2 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 6.88 Chemaxon pKa (Strongest Basic) -2.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.49 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 40.96 m3·mol-1 Chemaxon Polarizability 16.19 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon