Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60379704

Structure

InChI Key MMZXPRQMECEMRJ-UHFFFAOYSA-N
Smiles OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C10H9F9O3/c1-2-6(21)22-4-5(20)3-7(11,12)8(13,14)9(15,16)10(17,18)19/h2,5,20H,1,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9F9O3
Molecular Weight 348.04
AlogP 2.93
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 46.53
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 98573-25-2
NORMAN SUSDAT
PubChem 2775810
ChemSpider 2056140.0