Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40888405

Structure

InChI Key ISWMXLOQKPDJJE-UHFFFAOYSA-N
Smiles N#CC1=C(N=C(NCCOC)C(N=NC2=CC(OC)=C(N=NC3=C(Cl)C=C(C=C3Cl)[N+](=O)[O-])C=C2OC)=C1C)NCCOC
InChI
InChI=1/C27H29Cl2N9O6/c1-15-17(14-30)26(31-6-8-41-2)33-27(32-7-9-42-3)24(15)36-34-20-12-23(44-5)21(13-22(20)43-4)35-37-25-18(28)10-16(38(39)40)11-19(25)29/h10-13H,6-9H2,1-5H3,(H2,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30Cl2N9O6
Molecular Weight 645.16
AlogP 6.86
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 193.47
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 73528-78-6
NORMAN SUSDAT
PubChem 166429