Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8V73BMH08Z
EPA CompTox DTXSID70883706

Structure

InChI Key FGSGHBPKHFDJOP-UHFFFAOYSA-N
Smiles CCOC(=O)C1CCCCC1=O
InChI
InChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O3
Molecular Weight 170.09
AlogP 1.31
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1655-07-8
NORMAN SUSDAT
FDA SRS 8V73BMH08Z
PubChem 95543
ChemSpider 86237.0