Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BWS378BPL2
EPA CompTox DTXSID20165721

Structure

InChI Key CAERPAFTLPIDJT-UHFFFAOYSA-N
Smiles O=C(N)C1=C(F)C(F)=C(N)C(F)=C1F
InChI
InChI=1/C7H4F4N2O/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H2,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4F4N2O
Molecular Weight 208.03
AlogP 1.71
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 70.1
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1548-74-9
NORMAN SUSDAT
FDA SRS BWS378BPL2
PubChem 73769