Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A4JS3WES3X
EPA CompTox DTXSID0066086

Structure

InChI Key CGXRJCDXGJRBHV-UHFFFAOYSA-N
Smiles NC(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C7H5ClN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1N2O3
Molecular Weight 200.0
AlogP 2.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 87.22
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 16588-06-0
NORMAN SUSDAT
FDA SRS A4JS3WES3X
PubChem 27942
ChemSpider 25995.0