Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4VSD7Q7FUH
EPA CompTox DTXSID1060683

Structure

InChI Key RNABGKOKSBUFHW-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(Cl)cc(Cl)c1
InChI
InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Cl2N1O2
Molecular Weight 190.95
AlogP 2.9
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 618-62-2
NORMAN SUSDAT
FDA SRS 4VSD7Q7FUH
PubChem 12064
ChemSpider 11567.0