Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9067148

Structure

InChI Key OGLKKYALUKXVPQ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(C(=O)Cl)c(Cl)cc1
InChI
InChI=1S/C7H3Cl2NO3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl2N1O3
Molecular Weight 218.95
AlogP 2.63
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 60.21
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 25784-91-2
NORMAN SUSDAT
PubChem 117637
ChemSpider 105125.0