Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ARF4GZ3MF3
EPA CompTox DTXSID30237084

Structure

InChI Key JDDNJJBXFOLPKX-UHFFFAOYSA-N
Smiles Oc1ccc(cc1[N+]([O-])=O)-c1ccccc1
InChI
InChI=1S/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9N1O3
Molecular Weight 215.06
AlogP 2.97
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 885-82-5
NORMAN SUSDAT
FDA SRS ARF4GZ3MF3
PubChem 13447
ChemSpider 12872.0