Metabolite 2-hydroxy-4-trifluoromethyl benzoic acid
- Name
- 2-hydroxy-4-trifluoromethyl benzoic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- UKY7YRE9E9
- CAS number
- Not Available
- Weight
- Average: 206.1187
Monoisotopic: 206.019078641 - Chemical Formula
- C8H5F3O3
- InChI Key
- XMLFPUBZFSJWCN-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)
- IUPAC Name
- 2-hydroxy-4-(trifluoromethyl)benzoic acid
- SMILES
- OC(=O)C1=C(O)C=C(C=C1)C(F)(F)F
- Reactions
- Triflusal 2-hydroxy-4-trifluoromethyl benzoic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.5884519 predictedDarkChem Lite v0.1.0 [M-H]- 142.68724 predictedDeepCCS 1.0 (2019) [M+H]+ 136.1858519 predictedDarkChem Lite v0.1.0 [M+H]+ 145.08282 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.1306519 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.26399 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060715
- ChemSpider
- 144276
- ChEBI
- 174020
- ChEMBL
- CHEMBL3244577
- ZINC
- ZINC000002380356
- Predicted Properties
Property Value Source Water Solubility 3.19 mg/mL ALOGPS logP 2.79 ALOGPS logP 2.86 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 2.76 Chemaxon pKa (Strongest Basic) -6.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 41.27 m3·mol-1 Chemaxon Polarizability 15.32 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