Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40945805

Structure

InChI Key ZWNGEJXPRFXVOE-UHFFFAOYSA-N
Smiles O=C1OC(C(=O)OCC)(C(C(=O)C)=C1O)CC(=O)C
InChI
InChI=1/C12H14O7/c1-4-18-11(17)12(5-6(2)13)8(7(3)14)9(15)10(16)19-12/h15H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O7
Molecular Weight 270.07
AlogP 0.23
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 106.97
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 23127-85-7
NORMAN SUSDAT
PubChem 90883