Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B2B5DSX2FC
EPA CompTox DTXSID8021987

Structure

InChI Key BADXJIPKFRBFOT-UHFFFAOYSA-N
Smiles CC1(C)CC(=O)CC(=O)C1
InChI
InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O2
Molecular Weight 140.08
AlogP 1.33
Hydrogen Bond Acceptor 2.0
Polar Surface Area 34.14
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 126-81-8
NORMAN SUSDAT
FDA SRS B2B5DSX2FC
PubChem 31358
ChemSpider 29091.0