Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068862

Structure

InChI Key JBNOVHJXQSHGRL-UHFFFAOYSA-N
Smiles O=C1OC=2C=C(N)C=CC2C(=C1)C(F)(F)F
InChI
InChI=1/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H6F3NO2
Molecular Weight 229.04
AlogP 2.39
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 56.23
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 53518-15-3
NORMAN SUSDAT
PubChem 100641