Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30886399

Structure

InChI Key IMBGUKJEVQHNPC-UHFFFAOYSA-N
Smiles O=C(OCC)C(C(=O)C)C(=O)CCCCC
InChI
InChI=1/C12H20O4/c1-4-6-7-8-10(14)11(9(3)13)12(15)16-5-2/h11H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O4
Molecular Weight 228.14
AlogP 1.9
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 60.44
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 60462-02-4
NORMAN SUSDAT
PubChem 98314