Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WZX356S299
EPA CompTox DTXSID4034738

Structure

InChI Key KVIZNNVXXNFLMU-AATRIKPKSA-N
Smiles COCc1c(F)c(F)c(COC(=O)C2C(C=CC)C2(C)C)c(F)c1F
InChI
InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20F4O3
Molecular Weight 360.13
AlogP 4.28
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 240494-70-6
NORMAN SUSDAT
FDA SRS WZX356S299
PubChem 5282227
ChemSpider 4445408.0