Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3I0G2ADU1L
EPA CompTox DTXSID0073376

Structure

InChI Key FSGTULQLEVAYRS-UHFFFAOYSA-N
Smiles Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChI
InChI=1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Cl2N2O2
Molecular Weight 205.96
AlogP 2.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 69.16
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6641-64-1
NORMAN SUSDAT
FDA SRS 3I0G2ADU1L
PubChem 81149
ChemSpider 73069.0