Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6065769

Structure

InChI Key WYDBWQFSXBDNFU-UHFFFAOYSA-N
Smiles Nc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C20H12N4O6/c21-13-6-8-15(22-14-7-5-10(23(27)28)9-16(14)24(29)30)18-17(13)19(25)11-3-1-2-4-12(11)20(18)26/h1-9,22H,21H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12N4O6
Molecular Weight 404.08
AlogP 3.6
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 158.47
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 14449-97-9
NORMAN SUSDAT
PubChem 5483699
ChemSpider 4588246.0