Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LT62XLU479
EPA CompTox DTXSID7075000

Structure

InChI Key NHGXWCCMYRPQOV-UHFFFAOYSA-N
Smiles ClC(=Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C8Cl9N/c9-1-2(10)4(12)6(5(13)3(1)11)18-7(14)8(15,16)17

Physicochemical Descriptors

Property Name Value
Molecular Formula C8Cl9N1
Molecular Weight 424.72
AlogP 7.59
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 12.36
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 3583-63-9
NORMAN SUSDAT
FDA SRS LT62XLU479