Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FJ6RVQ86SM
EPA CompTox DTXSID60198270

Structure

InChI Key CSKRBHOAJUMOKJ-UHFFFAOYSA-N
Smiles CC(=O)C(C(C(=O)C)C(=O)C)C(=O)C
InChI
InChI=1S/C10H14O4/c1-5(11)9(6(2)12)10(7(3)13)8(4)14/h9-10H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O4
Molecular Weight 198.09
AlogP 0.57
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 68.28
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5027-32-7
NORMAN SUSDAT
FDA SRS FJ6RVQ86SM
PubChem 78730
ChemSpider 71074.0