Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1065687

Structure

InChI Key AVVPOKSKJSJVIX-UHFFFAOYSA-N
Smiles COC(=O)CCCC(=O)C
InChI
InChI=1S/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O3
Molecular Weight 144.08
AlogP 0.92
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 13984-50-4
NORMAN SUSDAT
PubChem 84129
ChemSpider 75899.0