Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E32QVC5PJT
EPA CompTox DTXSID40182490

Structure

InChI Key BXRQEJKKEDDSBF-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Oc2cccnc2)cc1
InChI
InChI=1S/C11H8N2O3/c14-13(15)9-3-5-10(6-4-9)16-11-2-1-7-12-8-11/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8N2O3
Molecular Weight 216.05
AlogP 2.78
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 65.26
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 28232-53-3
NORMAN SUSDAT
FDA SRS E32QVC5PJT
PubChem 119902
ChemSpider 107055.0