Metabolite Benzoic acid
- Name
- Benzoic acid
- Description
- Colourless crystalline solid and a simple aromatic carboxylic acid.
- Structure
Structure for Benzoic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- 65-85-0
- Weight
- Average: 122.123
Monoisotopic: 122.036779433 - Chemical Formula
- C7H6O2
- InChI Key
- WPYMKLBDIGXBTP-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
- IUPAC Name
- benzoic acid
- SMILES
- OC(=O)C1=CC=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 121.4804474 predictedDarkChem Lite v0.1.0 [M-H]- 126.0665922 predictedDarkChem Standard v0.1.0 [M-H]- 121.2776474 predictedDarkChem Lite v0.1.0 [M-H]- 120.1701 predictedDeepCCS 1.0 (2019) [M-H]- 121.4804474 predictedDarkChem Lite v0.1.0 [M-H]- 126.0665922 predictedDarkChem Standard v0.1.0 [M-H]- 121.2776474 predictedDarkChem Lite v0.1.0 [M-H]- 120.1701 predictedDeepCCS 1.0 (2019) [M+H]+ 123.370995 predictedDeepCCS 1.0 (2019) [M+H]+ 123.370995 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.1631 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.1631 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001870
- KEGG Drug
- D00038
- KEGG Compound
- C00539
- ChemSpider
- 238
- BindingDB
- 197302
- ChEBI
- 30746
- ChEMBL
- CHEMBL541
- ZINC
- ZINC000000001011
- PharmGKB
- PA448578
- PDBe Ligand
- BEZ
- Wikipedia
- Benzoic_acid
- Predicted Properties
Property Value Source Water Solubility 7.08 mg/mL ALOGPS logP 1.72 ALOGPS logP 1.63 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 4.08 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 33.31 m3·mol-1 Chemaxon Polarizability 11.97 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon