Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60233534

Structure

InChI Key DLTKEOYTIZIUKD-UHFFFAOYSA-N
Smiles Cc1c(cc(CCl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H8ClNO2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl1N1O2
Molecular Weight 185.02
AlogP 2.64
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 84540-59-0
NORMAN SUSDAT
PubChem 597730
ChemSpider 519609.0