Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VVM5VQM38Z
EPA CompTox DTXSID701019875

Structure

InChI Key ODOZNBUSHKFCSH-FNORWQNLSA-N
Smiles O=C(OCC=C)C(=CC)C
InChI
InChI=1/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O2
Molecular Weight 140.08
AlogP 1.68
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 7493-71-2
NORMAN SUSDAT
FDA SRS VVM5VQM38Z
PubChem 5364729