Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3429OS9G6T
EPA CompTox DTXSID3047550

Structure

InChI Key DIRDKDDFAMNBNY-UHFFFAOYNA-N
Smiles CCC(C)C(=O)OC(C)C
InChI
InChI=1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3/t7-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O2
Molecular Weight 144.12
AlogP 1.98
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 66576-71-4
NORMAN SUSDAT
FDA SRS 3429OS9G6T
ChemSpider 455530.0