Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZJ4E916A4U
EPA CompTox DTXSID80865311

Structure

InChI Key ULRYRAHIBWLZKC-UHFFFAOYSA-N
Smiles CC(C)C=C(C=O)c1ccccc1
InChI
InChI=1/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O
Molecular Weight 174.1
AlogP 2.92
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 26643-91-4
NORMAN SUSDAT
FDA SRS ZJ4E916A4U