Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4066599

Structure

InChI Key XVYNBLCPQVDRCH-UHFFFAOYSA-N
Smiles Nc1c(Cl)cc(cc1C#N)[N+](=O)[O-]
InChI
InChI=1S/C7H4ClN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1N3O2
Molecular Weight 197.0
AlogP 1.7
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 92.95
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 20352-84-5
NORMAN SUSDAT
PubChem 88504
ChemSpider 78547.0