Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7GK69H2R84
EPA CompTox DTXSID30165510

Structure

InChI Key GUARKOVVHJSMRW-UHFFFAOYSA-N
Smiles CCC(C(=O)C)C(=O)C
InChI
InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.19
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 34.14
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1540-34-7
NORMAN SUSDAT
FDA SRS 7GK69H2R84
PubChem 73761
ChemSpider 66401.0