Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30187378

Structure

InChI Key ORBHQHXVVMZIDP-UHFFFAOYSA-N
Smiles COc1ccc(Br)cc1[N+](=O)[O-]
InChI
InChI=1S/C7H6BrNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Br1N1O3
Molecular Weight 230.95
AlogP 2.37
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 52.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 33696-00-3
NORMAN SUSDAT
PubChem 118533
ChemSpider 105906.0