Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10886418

Structure

InChI Key NJSXXFVJFBCKRK-UHFFFAOYSA-N
Smiles O=C(OCC)C1=C(O)C(=O)C(C(=O)OCC)C1
InChI
InChI=1/C11H14O6/c1-3-16-10(14)6-5-7(9(13)8(6)12)11(15)17-4-2/h6,13H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O6
Molecular Weight 242.08
AlogP 0.51
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 89.9
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 61094-63-1
NORMAN SUSDAT
PubChem 54678742