Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WT892W449L
EPA CompTox DTXSID4073914

Structure

InChI Key AZASWMGVGQEVCS-UHFFFAOYSA-N
Smiles CC(=O)CC(C)(C)C
InChI
InChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O1
Molecular Weight 114.1
AlogP 2.01
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 590-50-1
NORMAN SUSDAT
FDA SRS WT892W449L
PubChem 11546
ChemSpider 11059.0