Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068239

Structure

InChI Key FFSCMMOUQKDVKY-UHFFFAOYSA-N
Smiles Nc1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(Cl)cc1Cl
InChI
InChI=1S/C16H11Cl3N4O2/c17-9-5-11(18)15(12(19)6-9)23-14(24)7-13(22-23)21-16(25)8-2-1-3-10(20)4-8/h1-6H,7,20H2,(H,21,22,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11Cl3N4O2
Molecular Weight 395.99
AlogP 3.71
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 87.79
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 40567-18-8
NORMAN SUSDAT
PubChem 170394
ChemSpider 148982.0