Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9ZB2G5FF44
EPA CompTox DTXSID00183963

Structure

InChI Key MJGSLNIPTRPYJV-UHFFFAOYSA-N
Smiles CCOC(=O)C(CC)CC
InChI
InChI=1S/C8H16O2/c1-4-7(5-2)8(9)10-6-3/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 2983-38-2
NORMAN SUSDAT
FDA SRS 9ZB2G5FF44
PubChem 76326
ChemSpider 12619.0