Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZB65YY5L9G
EPA CompTox DTXSID80208062

Structure

InChI Key UYIMBYKIIMYFPS-UHFFFAOYSA-N
Smiles NNC(=O)c1ccc(Br)cc1
InChI
InChI=1S/C7H7BrN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Br1N2O1
Molecular Weight 213.97
AlogP 1.05
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 55.12
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5933-32-4
NORMAN SUSDAT
FDA SRS ZB65YY5L9G
ChemSpider 20861.0