Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40203573

Structure

InChI Key QSEWGOVLIQAGQY-UHFFFAOYSA-N
Smiles COc1cc(Br)c(OC)c(c1)[N+](=O)[O-]
InChI
InChI=1S/C8H8BrNO4/c1-13-5-3-6(9)8(14-2)7(4-5)10(11)12/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Br1N1O4
Molecular Weight 260.96
AlogP 2.37
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 61.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 55034-12-3
NORMAN SUSDAT
PubChem 3016927
ChemSpider 2284772.0