acetaldehyde   

GtoPdb Ligand ID: 6277

Synonyms: acetic aldehyde | ethanal | ethyl aldehyde | NSC 7594
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 17.07
Molecular weight 44.03
XLogP 0.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC=O
Isomeric SMILES CC=O
InChI InChI=1S/C2H4O/c1-2-3/h2H,1H3
InChI Key IKHGUXGNUITLKF-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
acetaldehyde
Synonyms
acetic aldehyde | ethanal | ethyl aldehyde | NSC 7594
Database Links
CAS Registry No. 75-07-0 (source: SciFinder)
ChEBI CHEBI:15343
ChEMBL Ligand CHEMBL170365
GtoPdb PubChem SID 178102897
PubChem CID 177
RCSB PDB Ligand ACE
Search Google for chemical match using the InChIKey IKHGUXGNUITLKF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IKHGUXGNUITLKF
Search UniChem for chemical match using the InChIKey IKHGUXGNUITLKF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone IKHGUXGNUITLKF
Wikipedia Acetaldehyde