Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SU758G7CQV
EPA CompTox DTXSID20215856

Structure

InChI Key AGAOESUOSOGZOD-UHFFFAOYSA-N
Smiles N#CCC1=CC=C(F)C=C1F
InChI
InChI=1/C8H5F2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5F2N
Molecular Weight 153.04
AlogP 2.03
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 656-35-9
NORMAN SUSDAT
FDA SRS SU758G7CQV
PubChem 69565