Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70699223

Structure

InChI Key RTJMWSSYXGAREM-UHFFFAOYSA-N
Smiles OC(=O)C1=CC=C(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChI
InChI=1S/C16H5F17O3/c17-7(8(18)36-6-3-1-5(2-4-6)9(34)35)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,(H,34,35)/b8-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H5F17O3
Molecular Weight 568.0
AlogP 7.25
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 46.53
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 58253-65-9
NORMAN SUSDAT
PubChem 53426442
ChemSpider 57290012.0