Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4072863

Structure

InChI Key DYNCQGWLQDAERY-UHFFFAOYSA-N
Smiles OCCOc1ccc(/C=C/c2nc(nc(n2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1
InChI
InChI=1S/C15H11Cl6N3O2/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)6-3-9-1-4-10(5-2-9)26-8-7-25/h1-6,25H,7-8H2/b6-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11Cl6N3O2
Molecular Weight 474.9
AlogP 5.07
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 68.13
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 79771-30-5
NORMAN SUSDAT
PubChem 174185
ChemSpider 4946064.0