Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10973610

Structure

InChI Key RYFFRHSMYJVFER-UHFFFAOYSA-N
Smiles O=CC(C(=O)OC)CC(=O)OC
InChI
InChI=1/C7H10O5/c1-11-6(9)3-5(4-8)7(10)12-2/h4-5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O5
Molecular Weight 174.05
AlogP -0.46
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 69.67
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 58026-12-3
NORMAN SUSDAT
PubChem 93917