Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20216646

Structure

InChI Key BWPZDLVOJNBEKI-UHFFFAOYSA-N
Smiles Cc1cc(CCl)c(cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H8ClNO2/c1-6-2-3-8(10(11)12)7(4-6)5-9/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 66424-91-7
NORMAN SUSDAT
PubChem 2724031
ChemSpider 2006206.0