Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20675850

Structure

InChI Key WILFXLMJFSKQRP-UHFFFAOYSA-N
Smiles Oc1cc(Cl)cc2c1NC(=O)OC2(C#CC1(O)CC1)C(F)(F)F
InChI
InChI=1S/C14H9ClF3NO4/c15-7-5-8-10(9(20)6-7)19-11(21)23-13(8,14(16,17)18)4-3-12(22)1-2-12/h5-6,20,22H,1-2H2,(H,19,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9Cl1F3N1O4
Molecular Weight 347.02
AlogP 2.91
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Polar Surface Area 82.28
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 1189909-96-3
NORMAN SUSDAT
PubChem 46781323
ChemSpider 22546932.0