Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XNE3D7GP2S
EPA CompTox DTXSID7059482

Structure

InChI Key MEIDXJUMYYOXHN-UHFFFAOYSA-N
Smiles COc1cc(OC)c(Cl)cc1[N+](=O)[O-]
InChI
InChI=1S/C8H8ClNO4/c1-13-7-4-8(14-2)6(10(11)12)3-5(7)9/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 119-21-1
NORMAN SUSDAT
FDA SRS XNE3D7GP2S
PubChem 8383
ChemSpider 8079.0