Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GK5QV82UE8
EPA CompTox DTXSID90158680

Structure

InChI Key OHIVUAREQFICPK-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(cc(c1)C(=O)Cl)C(=O)Cl
InChI
InChI=1S/C8H3Cl2NO4/c9-7(12)4-1-5(8(10)13)3-6(2-4)11(14)15/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H3Cl2N1O4
Molecular Weight 246.94
AlogP 2.35
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 77.28
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 13438-30-7
NORMAN SUSDAT
FDA SRS GK5QV82UE8
PubChem 83451
ChemSpider 75299.0