Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30885226

Structure

InChI Key NYYROUZBOZYRNE-UHFFFAOYSA-N
Smiles O=C(OCC)C1C(=O)C(=O)C(C(=O)OCC)C1C
InChI
InChI=1/C12H16O6/c1-4-17-11(15)7-6(3)8(10(14)9(7)13)12(16)18-5-2/h6-8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O6
Molecular Weight 256.09
AlogP 0.13
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 86.74
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 23033-97-8
NORMAN SUSDAT
PubChem 90873