Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20942756

Structure

InChI Key SXLDHZFJMXLFJU-UHFFFAOYSA-N
Smiles O=C(OCC)C1CC1C(=O)OCC
InChI
InChI=1/C9H14O4/c1-3-12-8(10)6-5-7(6)9(11)13-4-2/h6-7H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O4
Molecular Weight 186.09
AlogP 0.75
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 20561-09-5
NORMAN SUSDAT
PubChem 89350