Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50187895

Structure

InChI Key NIHMMULLFBKTOK-UHFFFAOYSA-N
Smiles O=CC1=CC=C(Cl)C(=C1)C(F)(F)F
InChI
InChI=1/C8H4ClF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4ClF3O
Molecular Weight 207.99
AlogP 3.17
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 34328-46-6
NORMAN SUSDAT
PubChem 118642