Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1T5D4K1V51
EPA CompTox DTXSID5044948

Structure

InChI Key JGBJHRKCUKTQOE-UHFFFAOYSA-N
Smiles COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1O4
Molecular Weight 215.0
AlogP 2.03
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 69.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 51282-49-6
NORMAN SUSDAT
FDA SRS 1T5D4K1V51
PubChem 171018
ChemSpider 149513.0