Metabolite acetaldehyde
- Name
- acetaldehyde
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- GO1N1ZPR3B
- CAS number
- Not Available
- Weight
- Average: 44.0526
Monoisotopic: 44.02621475 - Chemical Formula
- C2H4O
- InChI Key
- IKHGUXGNUITLKF-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H4O/c1-2-3/h2H,1H3
- IUPAC Name
- acetaldehyde
- SMILES
- CC=O
- Reactions
- Ethanol acetaldehyde
- Cefuroxime acetaldehyde
- Paraldehyde acetaldehyde
- acetaldehyde Acetate
- Diethyltoluamide N-ethyl-m-toluamide and acetaldehyde
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 113.81731 predictedDeepCCS 1.0 (2019) [M+H]+ 115.67481 predictedDeepCCS 1.0 (2019) [M+Na]+ 123.109146 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000990
- KEGG Compound
- C00084
- ChemSpider
- 172
- ChEBI
- 15343
- ChEMBL
- CHEMBL170365
- PDBe Ligand
- ACE
- Wikipedia
- Acetaldehyde
- Predicted Properties
Property Value Source Water Solubility 225.0 mg/mL ALOGPS logP -0.01 ALOGPS logP -0.38 Chemaxon logS 0.71 ALOGPS pKa (Strongest Acidic) 16.73 Chemaxon pKa (Strongest Basic) -6.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 11.72 m3·mol-1 Chemaxon Polarizability 4.48 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