Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40180890

Structure

InChI Key MSUXOWPAVUXNMZ-UHFFFAOYSA-N
Smiles COCC(C)(C)C=O
InChI
InChI=1S/C6H12O2/c1-6(2,4-7)5-8-3/h4H,5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O2
Molecular Weight 116.08
AlogP 0.86
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 26254-86-4
NORMAN SUSDAT
PubChem 3015262
ChemSpider 2283433.0