Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AD5CH69MK6
EPA CompTox DTXSID90193672

Structure

InChI Key SEAOBYFQWJFORM-UHFFFAOYSA-N
Smiles FC(F)(F)OC1=CC=C(Br)C=C1
InChI
InChI=1/C7H4BrF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4BrF3O
Molecular Weight 239.94
AlogP 3.35
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 407-14-7
NORMAN SUSDAT
FDA SRS AD5CH69MK6
PubChem 521008