Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70943359

Structure

InChI Key KPXZIOCGUHUFDR-UHFFFAOYSA-N
Smiles O=C1OC(C=C1)=CCC
InChI
InChI=1/C7H8O2/c1-2-3-6-4-5-7(8)9-6/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O2
Molecular Weight 124.05
AlogP 1.39
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 21053-66-7
NORMAN SUSDAT
PubChem 89423