Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8065533

Structure

InChI Key NKUNBLUACJUHOA-NXVVXOECSA-N
Smiles Clc1ccccc1[N+](=O)[N-]c1c(Cl)cccc1
InChI
InChI=1S/C12H8Cl2N2O/c13-9-5-1-3-7-11(9)15-16(17)12-8-4-2-6-10(12)14/h1-8H/b16-15-

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Cl2N2O1
Molecular Weight 266.0
AlogP 4.92
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 38.43
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 13556-84-8
NORMAN SUSDAT
PubChem 83576
ChemSpider 21160147.0