Metabolite Salicylic acid
- Name
- Salicylic acid
- Description
- Not Available
- Structure
Structure for Salicylic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 138.122
Monoisotopic: 138.031694053 - Chemical Formula
- C7H6O3
- InChI Key
- YGSDEFSMJLZEOE-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
- IUPAC Name
- 2-hydroxybenzoic acid
- SMILES
- OC(=O)C1=CC=CC=C1O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 125.5302905 predictedDarkChem Lite v0.1.0 [M-H]- 125.5713905 predictedDarkChem Lite v0.1.0 [M-H]- 125.7111905 predictedDarkChem Lite v0.1.0 [M-H]- 125.8811905 predictedDarkChem Lite v0.1.0 [M-H]- 126.26153 predictedDeepCCS 1.0 (2019) [M-H]- 125.5302905 predictedDarkChem Lite v0.1.0 [M-H]- 125.5713905 predictedDarkChem Lite v0.1.0 [M-H]- 125.7111905 predictedDarkChem Lite v0.1.0 [M-H]- 125.8811905 predictedDarkChem Lite v0.1.0 [M-H]- 126.26153 predictedDeepCCS 1.0 (2019) [M+H]+ 126.9397905 predictedDarkChem Lite v0.1.0 [M+H]+ 125.8362905 predictedDarkChem Lite v0.1.0 [M+H]+ 127.0415905 predictedDarkChem Lite v0.1.0 [M+H]+ 126.4772905 predictedDarkChem Lite v0.1.0 [M+H]+ 128.6421 predictedDeepCCS 1.0 (2019) [M+H]+ 126.9397905 predictedDarkChem Lite v0.1.0 [M+H]+ 125.8362905 predictedDarkChem Lite v0.1.0 [M+H]+ 127.0415905 predictedDarkChem Lite v0.1.0 [M+H]+ 126.4772905 predictedDarkChem Lite v0.1.0 [M+H]+ 128.6421 predictedDeepCCS 1.0 (2019) [M+Na]+ 125.7379905 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.9270905 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.8893905 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.9433905 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.04338 predictedDeepCCS 1.0 (2019) [M+Na]+ 125.7379905 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.9270905 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.8893905 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.9433905 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.04338 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001895
- KEGG Compound
- C00805
- ChemSpider
- 331
- BindingDB
- 26193
- ChEBI
- 16914
- ChEMBL
- CHEMBL424
- ZINC
- ZINC000000001554
- PharmGKB
- PA451299
- PDBe Ligand
- SAL
- Wikipedia
- Salicylic_acid
- Predicted Properties
Property Value Source Water Solubility 11.3 mg/mL ALOGPS logP 1.96 ALOGPS logP 1.98 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 2.79 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 1 Chemaxon Refractivity 35.3 m3·mol-1 Chemaxon Polarizability 12.81 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