Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QK441L7HUM
EPA CompTox DTXSID80864945

Structure

InChI Key WNJBUWVXSNLWEQ-UHFFFAOYSA-N
Smiles O=C(OCC=C)C=CC
InChI
InChI=1/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O2
Molecular Weight 126.07
AlogP 1.29
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 20474-93-5
NORMAN SUSDAT
FDA SRS QK441L7HUM
PubChem 227240