Metabolite Acetic acid
- Name
- Acetic acid
- Description
- Not Available
- Structure
Structure for Acetic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 60.052
Monoisotopic: 60.021129372 - Chemical Formula
- C2H4O2
- InChI Key
- QTBSBXVTEAMEQO-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
- IUPAC Name
- acetic acid
- SMILES
- CC(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 95.163922 predictedDarkChem Lite v0.1.0 [M-H]- 95.172722 predictedDarkChem Lite v0.1.0 [M-H]- 122.62053 predictedDeepCCS 1.0 (2019) [M-H]- 95.163922 predictedDarkChem Lite v0.1.0 [M-H]- 95.172722 predictedDarkChem Lite v0.1.0 [M-H]- 122.62053 predictedDeepCCS 1.0 (2019) [M+H]+ 124.71846 predictedDeepCCS 1.0 (2019) [M+H]+ 124.71846 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.18752 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.18752 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000042
- KEGG Compound
- C00033
- ChemSpider
- 171
- BindingDB
- 50074329
- ChEBI
- 15366
- ChEMBL
- CHEMBL539
- ZINC
- ZINC000005224164
- PharmGKB
- PA448021
- PDBe Ligand
- ACY
- Wikipedia
- Acetic_acid
- Predicted Properties
Property Value Source Water Solubility 323.0 mg/mL ALOGPS logP -0.12 ALOGPS logP -0.22 Chemaxon logS 0.73 ALOGPS pKa (Strongest Acidic) 4.54 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 0 Chemaxon Refractivity 12.64 m3·mol-1 Chemaxon Polarizability 5.34 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