Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40966696

Structure

InChI Key GBQBEQOEGMZCOH-UHFFFAOYSA-N
Smiles O=C(OC)C=C(C)CC(=O)OC
InChI
InChI=1/C8H12O4/c1-6(4-7(9)11-2)5-8(10)12-3/h4H,5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O4
Molecular Weight 172.07
AlogP 0.67
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 52313-87-8
NORMAN SUSDAT
PubChem 103619