Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70189513

Structure

InChI Key ULMDSBDEJOBOLB-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(Cl)ccc(SSc2cc(c(Cl)cc2)[N+](=O)[O-])c1
InChI
InChI=1S/C12H6Cl2N2O4S2/c13-9-3-1-7(5-11(9)15(17)18)21-22-8-2-4-10(14)12(6-8)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 35964-48-8
NORMAN SUSDAT
PubChem 385951
ChemSpider 342035.0