Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7XLF3P8UUS
EPA CompTox DTXSID6067389

Structure

InChI Key BOCRJYUZWIOMOJ-UHFFFAOYSA-N
Smiles CC/C(=C/c1ccccc1)/C=O
InChI
InChI=1S/C11H12O/c1-2-10(9-12)8-11-6-4-3-5-7-11/h3-9H,2H2,1H3/b10-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O1
Molecular Weight 160.09
AlogP 2.68
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 28467-92-7
NORMAN SUSDAT
FDA SRS 7XLF3P8UUS
PubChem 97782
ChemSpider 88258.0