Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70934545

Structure

InChI Key GVQSSTGJCFQQCH-UHFFFAOYSA-N
Smiles O=C(NCCCl)C1=CC=C(F)C=C1
InChI
InChI=1/C9H9ClFNO/c10-5-6-12-9(13)7-1-3-8(11)4-2-7/h1-4H,5-6H2,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9ClFNO
Molecular Weight 201.04
AlogP 1.79
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.1
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 15258-01-2
NORMAN SUSDAT
PubChem 84854