Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5023249

Structure

InChI Key XULACPAEUUWKFX-UHFFFAOYSA-N
Smiles Oc1c(cc(Cl)cc1c1c(O)c(cc(Cl)c1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H6Cl2N2O6/c13-5-1-7(11(17)9(3-5)15(19)20)8-2-6(14)4-10(12(8)18)16(21)22/h1-4,17-18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6Cl2N2O6
Molecular Weight 343.96
AlogP 3.89
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 126.74
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 10331-57-4
NORMAN SUSDAT
PubChem 5284586
ChemSpider 4447636.0