Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZFB103UM4D
EPA CompTox DTXSID0062135

Structure

InChI Key DESADCWXGJLRSR-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(Cl)ccc1SSc1c(cc(Cl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C12H6Cl2N2O4S2/c13-7-1-3-11(9(5-7)15(17)18)21-22-12-4-2-8(14)6-10(12)16(19)20/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6Cl2N2O4S2
Molecular Weight 375.91
AlogP 5.61
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 86.28
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 2050-66-0
NORMAN SUSDAT
FDA SRS ZFB103UM4D
PubChem 74907
ChemSpider 26905.0