Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID00882626

Structure

InChI Key JVXDZDPWHUBMPI-UHFFFAOYSA-N
Smiles [NH4+].[O-]C(=O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F
InChI
InChI=1/C6HF9O6.H3N/c7-2(8,1(16)17)18-3(9)4(10,19-5(11,12)13)21-6(14,15)20-3;/h(H,16,17);1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4F9NO6
Molecular Weight 356.99
AlogP 2.22
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 109.22
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 1190931-27-1
NORMAN SUSDAT