Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5JFA2DVM4D
EPA CompTox DTXSID2059194

Structure

InChI Key NNOHXABAQAGKRZ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(cc(c1)C(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl1N2O5
Molecular Weight 229.97
AlogP 1.88
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 103.35
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 99-33-2
NORMAN SUSDAT
FDA SRS 5JFA2DVM4D
PubChem 7432
ChemSpider 7154.0