Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7E9ZN8AB09
EPA CompTox DTXSID2044509

Structure

InChI Key GXFRQLQUKBSYQL-UHFFFAOYSA-N
Smiles OC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChI
InChI=1S/C6HCl4NO2/c7-1-2(8)4(6(12)13)11-5(10)3(1)9/h(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H1Cl4N1O2
Molecular Weight 258.88
AlogP 3.39
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 50.19
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 10469-09-7
NORMAN SUSDAT
FDA SRS 7E9ZN8AB09
PubChem 82646
ChemSpider 74581.0