Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 50AIF51OCI
EPA CompTox DTXSID2051689

Structure

InChI Key WGAVDEVFJDQIMZ-UHFFFAOYSA-N
Smiles CC1CC(=O)C(=O)C1C
InChI
InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O2
Molecular Weight 126.07
AlogP 0.8
Hydrogen Bond Acceptor 2.0
Polar Surface Area 34.14
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13494-06-9
NORMAN SUSDAT
FDA SRS 50AIF51OCI
PubChem 61633
ChemSpider 55541.0