Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0066610

Structure

InChI Key LSNJBIDKQIRWRQ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)N(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H12N4O6
Molecular Weight 380.08
AlogP 4.88
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 132.66
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 20440-93-1
NORMAN SUSDAT
PubChem 88538
ChemSpider 79885.0