Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10986124

Structure

InChI Key CWTOOULKXVNDCB-UHFFFAOYSA-N
Smiles O=C=NC1=CC(F)=CC=C1CCl
InChI
InChI=1/C8H5ClFNO/c9-4-6-1-2-7(10)3-8(6)11-5-12/h1-3H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5ClFNO
Molecular Weight 185.0
AlogP 2.53
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 29.43
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 67098-97-9
NORMAN SUSDAT
PubChem 3017728