Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60207275

Structure

InChI Key PEKXZCZTNAVIJC-UHFFFAOYSA-N
Smiles CCn1nc(Br)c(=O)c2cc3c(OCO3)cc12
InChI
InChI=1S/C11H9BrN2O3/c1-2-14-7-4-9-8(16-5-17-9)3-6(7)10(15)11(12)13-14/h3-4H,2,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9Br1N2O3
Molecular Weight 295.98
AlogP 1.91
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 53.35
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 58561-09-4
NORMAN SUSDAT
PubChem 94107
ChemSpider 84929.0