Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HG9MS3XRU5
EPA CompTox DTXSID50188746

Structure

InChI Key PKRKQYZQPMFUJG-UHFFFAOYSA-N
Smiles COc1cc(Br)c(CCC#N)cc1OC
InChI
InChI=1S/C11H12BrNO2/c1-14-10-6-8(4-3-5-13)9(12)7-11(10)15-2/h6-7H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12Br1N1O2
Molecular Weight 269.01
AlogP 2.92
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 42.25
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 35249-62-8
NORMAN SUSDAT
FDA SRS HG9MS3XRU5
PubChem 320411
ChemSpider 283631.0