Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20948455

Structure

InChI Key KYDXWCHDUCDNGR-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=CC=C(Cl)C1[N+](=O)[O-]
InChI
InChI=1/C6H3ClN2O4/c7-4-2-1-3-5(8(10)11)6(4)9(12)13/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5ClN2O4
Molecular Weight 201.98
AlogP 2.16
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 86.28
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 25567-67-3
NORMAN SUSDAT
PubChem 33096