Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30880413

Structure

InChI Key KGYUZRBIQCDOCN-UHFFFAOYSA-N
Smiles C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1CO1
InChI
InChI=1S/C9H5F13O/c10-4(11,1-3-2-23-3)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5F13O1
Molecular Weight 376.01
AlogP 4.51
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 12.53
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 38565-52-5
NORMAN SUSDAT
PubChem 170073
ChemSpider 148719.0