Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YPP67LJ744
EPA CompTox DTXSID3071775

Structure

InChI Key VKJYIOCMIHTAET-UHFFFAOYSA-N
Smiles FC(F)C(F)(F)OC1=CC=C(Br)C=C1
InChI
InChI=1/C8H5BrF4O/c9-5-1-3-6(4-2-5)14-8(12,13)7(10)11/h1-4,7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5BrF4O
Molecular Weight 271.95
AlogP 3.69
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68834-05-9
NORMAN SUSDAT
FDA SRS YPP67LJ744
PubChem 111643