Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30866813

Structure

InChI Key DDZLNKMWFGDTAX-UHFFFAOYSA-N
Smiles O=C(OCC)C(C=C=C)C
InChI
InChI=1/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O2
Molecular Weight 140.08
AlogP 1.53
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 60523-21-9
NORMAN SUSDAT
PubChem 62166