Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NRX9W77TK7
EPA CompTox DTXSID40204540

Structure

InChI Key JBFZYCIJRNJFOG-UHFFFAOYSA-N
Smiles NNc1ccc(cc1Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H6ClN3O2/c7-5-3-4(10(11)12)1-2-6(5)9-8/h1-3,9H,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6Cl1N3O2
Molecular Weight 187.01
AlogP 1.53
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 81.19
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 55950-68-0
NORMAN SUSDAT
FDA SRS NRX9W77TK7
PubChem 5029294
ChemSpider 4207842.0