Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70379871

Structure

InChI Key HMGDEQANNRNNKX-UHFFFAOYSA-N
Smiles OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C9H7F13O/c10-4(11,2-1-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7F13O1
Molecular Weight 378.03
AlogP 4.5
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 20.23
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 80806-68-4
NORMAN SUSDAT
PubChem 2776181
ChemSpider 2056503.0