Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PSN9ALL3TP
EPA CompTox DTXSID90175458

Structure

InChI Key QETSMUIBVUASOJ-UHFFFAOYSA-N
Smiles O=C(C=1C=CC=CC1)C=2C=C(C=C(C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1/C15H8F6O/c16-14(17,18)11-6-10(7-12(8-11)15(19,20)21)13(22)9-4-2-1-3-5-9/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H8F6O
Molecular Weight 318.05
AlogP 4.96
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 21221-93-2
NORMAN SUSDAT
FDA SRS PSN9ALL3TP
PubChem 88830