Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10209249

Structure

InChI Key UFYUVEYNCNGOHW-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c2C(=O)c3c(cc(Cl)cc3)C(=O)c2c(Cl)cc1
InChI
InChI=1S/C14H5Cl2NO4/c15-6-1-2-7-8(5-6)14(19)11-9(16)3-4-10(17(20)21)12(11)13(7)18/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H5Cl2N1O4
Molecular Weight 320.96
AlogP 3.68
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 77.28
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 60506-83-4
NORMAN SUSDAT
PubChem 108957
ChemSpider 97983.0