Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TB4Q2J734X
EPA CompTox DTXSID80168738

Structure

InChI Key DVUBTXDOKVCRID-UHFFFAOYSA-N
Smiles NCc1c(Cl)c(CN)c(Cl)c(Cl)c1Cl
InChI
InChI=1S/C8H8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14/h1-2,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl4N2
Molecular Weight 271.94
AlogP 3.22
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 52.04
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 16969-06-5
NORMAN SUSDAT
FDA SRS TB4Q2J734X
PubChem 86889
ChemSpider 78386.0