Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50517633

Structure

InChI Key LXQALNRZYKVNKJ-UHFFFAOYSA-N
Smiles OC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)(Cl)C(F)(F)Cl
InChI
InChI=1S/C6HCl2F9O3/c7-4(13,14)5(8,15)20-6(16,17)3(11,12)2(9,10)1(18)19/h(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H1Cl2F9O3
Molecular Weight 361.92
AlogP 3.64
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 46.53
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 86556-81-2
NORMAN SUSDAT
PubChem 13082384
ChemSpider 26051025.0