Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8071803

Structure

InChI Key DKAGODCVNALFNQ-UHFFFAOYSA-N
Smiles OS(=O)(=O)c1c(Oc2c(cc(Cl)cc2)[N+](=O)[O-])ccc(Cl)c1
InChI
InChI=1S/C12H7Cl2NO6S/c13-7-1-3-10(9(5-7)15(16)17)21-11-4-2-8(14)6-12(11)22(18,19)20/h1-6H,(H,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7Cl2N1O6S1
Molecular Weight 362.94
AlogP 3.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 106.74
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 68892-04-6
NORMAN SUSDAT
PubChem 111690
ChemSpider 100184.0