Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5ANP7X3QJ7
EPA CompTox DTXSID10194424

Structure

InChI Key CIYAESDXUTVTAL-UHFFFAOYSA-N
Smiles CCCC(=O)c1ccc(C)cc1
InChI
InChI=1S/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O1
Molecular Weight 162.1
AlogP 2.98
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 4160-52-5
NORMAN SUSDAT
FDA SRS 5ANP7X3QJ7
PubChem 77811
ChemSpider 70207.0