Metabolite Propanoic acid
- Name
- Propanoic acid
- Description
- Not Available
- Structure
Structure for Propanoic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 74.0785
Monoisotopic: 74.036779436 - Chemical Formula
- C3H6O2
- InChI Key
- XBDQKXXYIPTUBI-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
- IUPAC Name
- propanoic acid
- SMILES
- [H]CCC(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 103.0903345 predictedDarkChem Lite v0.1.0 [M-H]- 103.0452345 predictedDarkChem Lite v0.1.0 [M-H]- 126.45608 predictedDeepCCS 1.0 (2019) [M-H]- 103.0903345 predictedDarkChem Lite v0.1.0 [M-H]- 103.0452345 predictedDarkChem Lite v0.1.0 [M-H]- 126.45608 predictedDeepCCS 1.0 (2019) [M+H]+ 129.21025 predictedDeepCCS 1.0 (2019) [M+H]+ 129.21025 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.42393 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.42393 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000237
- KEGG Compound
- C00163
- ChemSpider
- 1005
- BindingDB
- 50082199
- ChEBI
- 30768
- ChEMBL
- CHEMBL14021
- ZINC
- ZINC000006050663
- PDBe Ligand
- PPI
- Wikipedia
- Propionic_acid
- Predicted Properties
Property Value Source Water Solubility 352.0 mg/mL ALOGPS logP 0.31 ALOGPS logP 0.48 Chemaxon logS 0.68 ALOGPS pKa (Strongest Acidic) 4.75 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 17.27 m3·mol-1 Chemaxon Polarizability 7.24 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon