Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C6EDU2ZX67
EPA CompTox DTXSID8059005

Structure

InChI Key VHLPIOGWYXZJJT-UHFFFAOYSA-N
Smiles COc1cc(Cl)c(c(OC)c1)[N+](=O)[O-]
InChI
InChI=1S/C8H8ClNO4/c1-13-5-3-6(9)8(10(11)12)7(4-5)14-2/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl1N1O4
Molecular Weight 217.01
AlogP 2.27
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 61.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 90-25-5
NORMAN SUSDAT
FDA SRS C6EDU2ZX67
PubChem 66655
ChemSpider 60022.0