Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067831

Structure

InChI Key NTDRZJLMIOFNLK-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(NC2=NN(C(=O)C2)c2c(Cl)cc(Cl)cc2Cl)cc1
InChI
InChI=1S/C15H9Cl3N4O3/c16-8-5-11(17)15(12(18)6-8)21-14(23)7-13(20-21)19-9-1-3-10(4-2-9)22(24)25/h1-6H,7H2,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H9Cl3N4O3
Molecular Weight 397.97
AlogP 4.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 87.84
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 34320-82-6
NORMAN SUSDAT
PubChem 98800
ChemSpider 89236.0