Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NEZ3E3TQ9C
EPA CompTox DTXSID20185348

Structure

InChI Key SWGDHTSWHSSMLE-UHFFFAOYSA-N
Smiles CC(=O)C(C)(C)C(=O)C
InChI
InChI=1S/C7H12O2/c1-5(8)7(3,4)6(2)9/h1-4H3

Physicochemical Descriptors

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

Cross References

Resources Reference
CAS NUMBER 3142-58-3
NORMAN SUSDAT
FDA SRS NEZ3E3TQ9C
PubChem 76595
ChemSpider 69060.0