Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60958073

Structure

InChI Key YUPFMQXKQATEPA-UHFFFAOYSA-N
Smiles O=CC(C(=O)OCC)CC=C
InChI
InChI=1/C8H12O3/c1-3-5-7(6-9)8(10)11-4-2/h3,6-7H,1,4-5H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O3
Molecular Weight 156.08
AlogP 0.94
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 36873-45-7
NORMAN SUSDAT
PubChem 3015869