Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10887687

Structure

InChI Key BXFGUKZOMXCIDY-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC(Cl)=C(N=NC=2C=C(OC)C(=CC2C)N(CC)CC)C(=C1)[N+](=O)[O-]
InChI
InChI=1/C18H20ClN5O5/c1-5-22(6-2)15-7-11(3)14(10-17(15)29-4)20-21-18-13(19)8-12(23(25)26)9-16(18)24(27)28/h7-10H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22ClN5O5
Molecular Weight 421.12
AlogP 5.74
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 123.47
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 69938-68-7
NORMAN SUSDAT
PubChem 112349