Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10663105

Structure

InChI Key NNJIYASXBPPIGU-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(OC(F)(F)C(F)(F)Br)C(F)(F)F
InChI
InChI=1S/C5BrF11O/c6-2(8,9)5(16,17)18-1(7,3(10,11)12)4(13,14)15

Physicochemical Descriptors

Property Name Value
Molecular Formula C5Br1F11O1
Molecular Weight 363.9
AlogP 4.37
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 16005-49-5
NORMAN SUSDAT
PubChem 45075722
ChemSpider 23955839.0