Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CNV59Y9WS3
EPA CompTox DTXSID6068482

Structure

InChI Key ISYDNTIOEUUVFL-UHFFFAOYSA-N
Smiles Clc1ccc(Oc2c(cc(Cl)cc2)[N+]#N)cc1
InChI
InChI=1S/C12H7Cl2N2O/c13-8-1-4-10(5-2-8)17-12-6-3-9(14)7-11(12)16-15/h1-7H/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7Cl2N2O1
Molecular Weight 264.99
AlogP 5.27
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 37.38
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 46813-44-9
NORMAN SUSDAT
FDA SRS CNV59Y9WS3
PubChem 170770
ChemSpider 149299.0