Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID501006317

Structure

InChI Key NGNRMWPNTBTVNN-UHFFFAOYSA-N
Smiles FC(F)(Cl)C(F)(Cl)OC(F)(F)C(F)(F)Br
InChI
InChI=1/C4BrCl2F7O/c5-1(8,9)4(13,14)15-3(7,12)2(6,10)11

Physicochemical Descriptors

Property Name Value
Molecular Formula C4BrCl2F7O
Molecular Weight 345.84
AlogP 4.28
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 9.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 85720-82-7
NORMAN SUSDAT
PubChem 3020929