Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50978003

Structure

InChI Key GHVXSSBZJZUDSO-UHFFFAOYSA-N
Smiles O=C(OC)C1(OC)OC(OC)C=C1
InChI
InChI=1/C8H12O5/c1-10-6-4-5-8(12-3,13-6)7(9)11-2/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O5
Molecular Weight 188.07
AlogP 0.06
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 53.99
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 62435-72-7
NORMAN SUSDAT
PubChem 2723832