Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90352924

Structure

InChI Key GVENYEPMSTYETH-UHFFFAOYSA-N
Smiles C1=NC2=CC(=C(C=C2N=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H4ClN3O2/c9-5-3-6-7(11-2-1-10-6)4-8(5)12(13)14/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4Cl1N3O2
Molecular Weight 209.0
AlogP 2.19
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 68.92
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 109541-21-1
NORMAN SUSDAT
PubChem 736107
ChemSpider 643247.0