Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9067568

Structure

InChI Key KONNKNHQEUEYPZ-UHFFFAOYSA-N
Smiles Clc1cc(Cl)c(N2N=C(CC2=O)Nc2cc(ccc2Cl)N(=O)=O)c(Cl)c1
InChI
InChI=1S/C15H8Cl4N4O3/c16-7-3-10(18)15(11(19)4-7)22-14(24)6-13(21-22)20-12-5-8(23(25)26)1-2-9(12)17/h1-5H,6H2,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H8Cl4N4O3
Molecular Weight 431.94
AlogP 5.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 87.84
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 30707-68-7
NORMAN SUSDAT
PubChem 121745
ChemSpider 108626.0