Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XR04URS7LX
EPA CompTox DTXSID2069658

Structure

InChI Key IYHKPJYDDKJPLJ-UHFFFAOYSA-N
Smiles CCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChI
InChI=1S/C8H8Cl2N2O2/c1-2-11-7-3-5(9)6(10)4-8(7)12(13)14/h3-4,11H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl2N2O2
Molecular Weight 234.0
AlogP 3.33
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.17
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 63059-56-3
NORMAN SUSDAT
FDA SRS XR04URS7LX
PubChem 112998
ChemSpider 101277.0