Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UNB5D5EU7U
EPA CompTox DTXSID9068615

Structure

InChI Key DGUDEQARXVYDBS-UHFFFAOYSA-N
Smiles COc1cc(Br)c(cc1OC)[N+](=O)[O-]
InChI
InChI=1S/C8H8BrNO4/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2/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 51072-66-3
NORMAN SUSDAT
FDA SRS UNB5D5EU7U
PubChem 170968
ChemSpider 149468.0