Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AN6ZWE3GJE
EPA CompTox DTXSID70172905

Structure

InChI Key SCGDEDHSPCXGEC-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C#N
InChI
InChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H2Cl1N3O4
Molecular Weight 226.97
AlogP 2.03
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 110.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 1930-72-9
NORMAN SUSDAT
FDA SRS AN6ZWE3GJE
PubChem 16008
ChemSpider 15209.0