Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50382621

Structure

InChI Key LWCLGUDCFDTQBF-UHFFFAOYSA-N
Smiles OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C10H7F15O/c11-4(12,2-1-3-26)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h26H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7F15O1
Molecular Weight 428.03
AlogP 5.13
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 20.23
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 25600-66-2
NORMAN SUSDAT
PubChem 2783377
ChemSpider 2063519.0