Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9OP12587AJ
EPA CompTox DTXSID20190891

Structure

InChI Key FBJVWRITWDYUAC-UHFFFAOYSA-N
Smiles Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChI
InChI=1S/C8H2Cl2I3NO2/c9-7(15)1-3(11)2(8(10)16)5(13)6(14)4(1)12/h14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H2Cl2I3N1O2
Molecular Weight 594.66
AlogP 3.84
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 60.16
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 37441-29-5
NORMAN SUSDAT
FDA SRS 9OP12587AJ
PubChem 9894858
ChemSpider 8070528.0