Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 28Z5BV9ZA2
EPA CompTox DTXSID40871079

Structure

InChI Key NLLILAUVOOREKR-UHFFFAOYSA-N
Smiles O=C(C)CC(C(=O)C)C
InChI
InChI=1/C7H12O2/c1-5(7(3)9)4-6(2)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 4437-50-7
NORMAN SUSDAT
FDA SRS 28Z5BV9ZA2
PubChem 107281