2-BROMO-5-NITROANISOLE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 55S5YMP2XF
EPA CompTox DTXSID50228070

Structure

InChI Key NTKADLOYTKVXQN-UHFFFAOYSA-N
Smiles COc1c(Br)ccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C7H6BrNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/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 77337-82-7
NORMAN SUSDAT
FDA SRS 55S5YMP2XF
PubChem 101293
ChemSpider 91525.0
CONTENTS