Metabolite Gentisic acid
- Name
- Gentisic acid
- Description
- Not Available
- Structure
Structure for Gentisic acid
- Synonyms
- Not Available
- UNII
- VP36V95O3T
- CAS number
- Not Available
- Weight
- Average: 154.121
Monoisotopic: 154.026608673 - Chemical Formula
- C7H6O4
- InChI Key
- WXTMDXOMEHJXQO-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
- IUPAC Name
- 2,5-dihydroxybenzoic acid
- SMILES
- OC(=O)C1=C(O)C=CC(O)=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 131.8563784 predictedDarkChem Lite v0.1.0 [M-H]- 131.9033784 predictedDarkChem Lite v0.1.0 [M-H]- 129.43173 predictedDeepCCS 1.0 (2019) [M+H]+ 135.0399784 predictedDarkChem Lite v0.1.0 [M+H]+ 135.1621784 predictedDarkChem Lite v0.1.0 [M+H]+ 133.10841 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.6736784 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.5755784 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.68187 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000152
- KEGG Compound
- C00628
- ChemSpider
- 3350
- BindingDB
- 50335808
- ChEBI
- 17189
- ChEMBL
- CHEMBL1461
- ZINC
- ZINC000000001507
- PDBe Ligand
- GTQ
- Wikipedia
- Gentisic_acid
- Predicted Properties
Property Value Source Water Solubility 12.3 mg/mL ALOGPS logP 1.23 ALOGPS logP 1.67 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 2.53 Chemaxon pKa (Strongest Basic) -5.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 77.76 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 37.28 m3·mol-1 Chemaxon Polarizability 13.78 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