Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MG8CU54QET
EPA CompTox DTXSID00201378

Structure

InChI Key UPBUTKQMDPHQAQ-UHFFFAOYSA-N
Smiles Cc1ccc(Br)c(c1)[N+](=O)[O-]
InChI
InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Br1N1O2
Molecular Weight 214.96
AlogP 2.67
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5326-34-1
NORMAN SUSDAT
FDA SRS MG8CU54QET
PubChem 79224
ChemSpider 3058.0