Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V8W51CS37J
EPA CompTox DTXSID4021630

Structure

InChI Key CAVUEALRYKNYRW-UHFFFAOYSA-N
Smiles CCC(=O)C(C)C(C)=O
InChI
InChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h5H,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 4220-52-4
NORMAN SUSDAT
FDA SRS V8W51CS37J