Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8072873

Structure

InChI Key KEMVMBHOGQWFSN-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(OC)c(cc1OC)N=Nc1c(cc(cc1Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H20ClN5O6/c1-5-22(6-2)14-10-16(29-3)13(9-17(14)30-4)20-21-18-12(19)7-11(23(25)26)8-15(18)24(27)28/h7-10H,5-6H2,1-4H3/b21-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20Cl1N5O6
Molecular Weight 437.11
AlogP 5.44
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 9.0
Polar Surface Area 132.7
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 81711-69-5
NORMAN SUSDAT
PubChem 174245
ChemSpider 152016.0