Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4072657

Structure

InChI Key HGNCUZYSZRALIC-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Nc2ccc(cc2)N=Nc2c(Cl)cc(cc2Cl)[N+](=O)[O-])cc1
InChI
InChI=1S/C18H11Cl2N5O4/c19-16-9-15(25(28)29)10-17(20)18(16)23-22-13-3-1-11(2-4-13)21-12-5-7-14(8-6-12)24(26)27/h1-10,21H/b23-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H11Cl2N5O4
Molecular Weight 431.02
AlogP 6.97
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 123.03
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 72927-94-7
NORMAN SUSDAT
PubChem 166359
ChemSpider 145630.0