Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6069084

Structure

InChI Key ZGEDNLYBHOQTOJ-UHFFFAOYSA-N
Smiles COc1cc(N=Nc2c(Cl)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CCO)CCO
InChI
InChI=1S/C19H21ClN6O8/c1-11(29)21-14-9-16(24(3-5-27)4-6-28)18(34-2)10-15(14)22-23-19-13(20)7-12(25(30)31)8-17(19)26(32)33/h7-10,27-28H,3-6H2,1-2H3,(H,21,29)/b23-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21Cl1N6O8
Molecular Weight 496.11
AlogP 3.98
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 196.52
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 56149-93-0
NORMAN SUSDAT
PubChem 92033
ChemSpider 83096.0