Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10981154

Structure

InChI Key VWJXAXXLEPMWJY-UHFFFAOYSA-N
Smiles O=C(OC)C(=O)C(C(=O)OC)C
InChI
InChI=1/C7H10O5/c1-4(6(9)11-2)5(8)7(10)12-3/h4H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O5
Molecular Weight 174.05
AlogP -0.46
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 69.67
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 63921-06-2
NORMAN SUSDAT
PubChem 3017469