Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7X64TVR6UT
EPA CompTox DTXSID80216723

Structure

InChI Key FDNFXHCDOASWAY-UHFFFAOYSA-N
Smiles COC(=O)CCCCC=O
InChI
InChI=1S/C7H12O3/c1-10-7(9)5-3-2-4-6-8/h6H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O3
Molecular Weight 144.08
AlogP 0.92
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 6654-36-0
NORMAN SUSDAT
FDA SRS 7X64TVR6UT
PubChem 81164
ChemSpider 73230.0