Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80945804

Structure

InChI Key TWGZLLBNCWEGDE-UHFFFAOYSA-N
Smiles O=C1OC(C(=O)OC)(C(C(=O)C)=C1O)CC(=O)C
InChI
InChI=1/C11H12O7/c1-5(12)4-11(10(16)17-3)7(6(2)13)8(14)9(15)18-11/h14H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O7
Molecular Weight 256.06
AlogP -0.16
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 106.97
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 23127-83-5
NORMAN SUSDAT
PubChem 90882