Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40371448

Structure

InChI Key RTQOANCZEAIDEZ-UHFFFAOYSA-N
Smiles Fc1cc(Cl)ccc1CC#N
InChI
InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5Cl1F1N1
Molecular Weight 169.01
AlogP 2.55
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 75279-53-7
NORMAN SUSDAT
PubChem 2736569
ChemSpider 2018231.0