Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20198276

Structure

InChI Key FNWMOVINSBBOQA-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(Cl)c(cc1)C(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C13H7Cl2NO3/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(16(18)19)7-12(11)15/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H7Cl2N1O3
Molecular Weight 294.98
AlogP 4.13
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.21
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 50274-64-1
NORMAN SUSDAT
PubChem 886296
ChemSpider 774495.0