Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID301004458

Structure

InChI Key PYFKNLQRSXRKNV-UHFFFAOYSA-N
Smiles N#CC(C1=CC=C(Cl)C=C1)C=2C=C(C(=CC2Cl)[N+](=O)[O-])C(C)C
InChI
InChI=1/C17H14Cl2N2O2/c1-10(2)13-7-14(16(19)8-17(13)21(22)23)15(9-20)11-3-5-12(18)6-4-11/h3-8,10,15H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15Cl2N2O2
Molecular Weight 348.04
AlogP 5.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 66.93
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 84196-19-0
NORMAN SUSDAT
PubChem 3019759