Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D67MT7ZUY3
EPA CompTox DTXSID8075253

Structure

InChI Key IHZCVUBSTYOFSJ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc2c(cc1)c1ccc(cc1C2)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O4/c16-14(17)10-1-3-12-8(6-10)5-9-7-11(15(18)19)2-4-13(9)12/h1-4,6-7H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8N2O4
Molecular Weight 256.05
AlogP 3.07
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 86.28
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 5405-53-8
NORMAN SUSDAT
FDA SRS D67MT7ZUY3
PubChem 21502
ChemSpider 20209.0