Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 45626LTY32
EPA CompTox DTXSID3032335

Structure

InChI Key PGMZYNZXIYOOHJ-UHFFFAOYSA-N
Smiles CCCC(=O)Oc1c(Br)cc(cc1Br)C#N
InChI
InChI=1S/C11H9Br2NO2/c1-2-3-10(15)16-11-8(12)4-7(6-14)5-9(11)13/h4-5H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9Br2N1O2
Molecular Weight 344.9
AlogP 3.79
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 50.09
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 3861-41-4
NORMAN SUSDAT
FDA SRS 45626LTY32
PubChem 62526
ChemSpider 56300.0