Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60468783

Structure

InChI Key QUVGVAKQHNJQNN-UHFFFAOYSA-N
Smiles Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1
InChI
InChI=1S/C12H8Cl2FN/c13-10-3-1-7(5-11(10)14)9-6-8(15)2-4-12(9)16/h1-6H,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Cl2F1N1
Molecular Weight 255.0
AlogP 4.38
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 877179-04-9
NORMAN SUSDAT
PubChem 11572419
ChemSpider 9747189.0