Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6072635

Structure

InChI Key XLQOBJJPASQKHH-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(N=Nc2c(cc(cc2Cl)[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)c2ccccc2)c1
InChI
InChI=1S/C23H21ClN6O5/c1-3-28(4-2)16-10-11-19(20(13-16)25-23(31)15-8-6-5-7-9-15)26-27-22-18(24)12-17(29(32)33)14-21(22)30(34)35/h5-14H,3-4H2,1-2H3,(H,25,31)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21Cl1N6O5
Molecular Weight 496.13
AlogP 7.05
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 146.83
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 72906-16-2
NORMAN SUSDAT
PubChem 175244
ChemSpider 152741.0