Metabolite Acetate
- Name
- Acetate
- Description
- Not Available
- Structure
Structure for Acetate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 59.044
Monoisotopic: 59.01330434 - Chemical Formula
- C2H3O2
- InChI Key
- QTBSBXVTEAMEQO-UHFFFAOYSA-M
- InChI
- InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
- IUPAC Name
- acetate
- SMILES
- CC([O-])=O
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 94.2551205 predictedDarkChem Lite v0.1.0 [M-H]- 116.97008 predictedDeepCCS 1.0 (2019) [M-H]- 94.2551205 predictedDarkChem Lite v0.1.0 [M-H]- 116.97008 predictedDeepCCS 1.0 (2019) [M+H]+ 118.73413 predictedDeepCCS 1.0 (2019) [M+H]+ 118.73413 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.25155 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.25155 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 490.0 mg/mL ALOGPS logP -0.29 ALOGPS logP -0.22 Chemaxon logS 0.8 ALOGPS pKa (Strongest Acidic) 4.54 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.13 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 23.48 m3·mol-1 Chemaxon Polarizability 4.96 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon