Metabolite Benzoyloxyl radical
- Name
- Benzoyloxyl radical
- Description
- Not Available
- Structure
Structure for Benzoyloxyl radical
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 121.116
Monoisotopic: 121.029502981 - Chemical Formula
- C7H5O2
- InChI Key
- WPYMKLBDIGXBTP-UHFFFAOYSA-M
- InChI
- InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
- IUPAC Name
- benzoate
- SMILES
- [O-]C(=O)C1=CC=CC=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 120.8278191 predictedDarkChem Lite v0.1.0 [M-H]- 120.421875 predictedDeepCCS 1.0 (2019) [M+H]+ 123.19406 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.87398 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 237
- BindingDB
- 36181
- ChEBI
- 16150
- ZINC
- ZINC000328578076
- Predicted Properties
Property Value Source Water Solubility 12.4 mg/mL ALOGPS logP 1.12 ALOGPS logP 1.63 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 4.08 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.13 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 44.15 m3·mol-1 Chemaxon Polarizability 11.53 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon