Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00171724

Structure

InChI Key DLYHOEXVOPOBAJ-UHFFFAOYSA-N
Smiles Cc1c(ccc(CCl)c1)[N+](=O)[O-]
InChI
InChI=1S/C8H8ClNO2/c1-6-4-7(5-9)2-3-8(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 18515-14-5
NORMAN SUSDAT
PubChem 87687
ChemSpider 79107.0