Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50472556

Structure

InChI Key LRWIIEJPCFNNCZ-UHFFFAOYSA-N
Smiles C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H3F13O2
Molecular Weight 377.99
AlogP 4.2
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 37.3
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 53826-12-3
NORMAN SUSDAT
PubChem 11783764
ChemSpider 9958444.0