Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30939713

Structure

InChI Key PZXBJHQMLTXRDW-UHFFFAOYSA-N
Smiles O=C1OC(C=C1)=CCCC
InChI
InChI=1/C8H10O2/c1-2-3-4-7-5-6-8(9)10-7/h4-6H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O2
Molecular Weight 138.07
AlogP 1.78
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 18338-88-0
NORMAN SUSDAT
PubChem 86704