Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0D51CRF76E
EPA CompTox DTXSID00863637

Structure

InChI Key TXAWGHYFBQBVNK-UHFFFAOYSA-N
Smiles O=C(OCC)CC(C)CC
InChI
InChI=1/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O2
Molecular Weight 144.12
AlogP 1.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 5870-68-8
NORMAN SUSDAT
FDA SRS 0D51CRF76E
PubChem 560255