Metabolite Salicyluric acid
- Name
- Salicyluric acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 5BR3P7J05U
- CAS number
- Not Available
- Weight
- Average: 195.1721
Monoisotopic: 195.053157781 - Chemical Formula
- C9H9NO4
- InChI Key
- ONJSZLXSECQROL-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
- IUPAC Name
- 2-[(2-hydroxyphenyl)formamido]acetic acid
- SMILES
- OC(=O)CN=C(O)C1=CC=CC=C1O
- Reactions
- Acetylsalicylic acid Salicyluric acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 144.599829 predictedDarkChem Lite v0.1.0 [M-H]- 144.578329 predictedDarkChem Lite v0.1.0 [M-H]- 144.507229 predictedDarkChem Lite v0.1.0 [M-H]- 144.859429 predictedDarkChem Lite v0.1.0 [M-H]- 137.14284 predictedDeepCCS 1.0 (2019) [M+H]+ 145.075729 predictedDarkChem Lite v0.1.0 [M+H]+ 144.917229 predictedDarkChem Lite v0.1.0 [M+H]+ 144.865729 predictedDarkChem Lite v0.1.0 [M+H]+ 144.764629 predictedDarkChem Lite v0.1.0 [M+H]+ 139.53839 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.614729 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.608129 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.497029 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.410029 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.50543 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000840
- KEGG Compound
- C07588
- ChemSpider
- 9835
- BindingDB
- 50328021
- ChEBI
- 9008
- ChEMBL
- CHEMBL586
- ZINC
- ZINC000000125017
- Wikipedia
- Salicyluric_acid
- Predicted Properties
Property Value Source Water Solubility 1.04 mg/mL ALOGPS logP 0.68 ALOGPS logP 0.87 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 3.27 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 48.1 m3·mol-1 Chemaxon Polarizability 18.4 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