Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30996205

Structure

InChI Key XBNFAKYRYKBSAO-UHFFFAOYSA-N
Smiles O=C(OC)C1=C(NC(=C(C(=O)OCC(F)(F)F)C1C=2C=CC=CC2Cl)C)C
InChI
InChI=1/C18H17ClF3NO4/c1-9-13(16(24)26-3)15(11-6-4-5-7-12(11)19)14(10(2)23-9)17(25)27-8-18(20,21)22/h4-7,15,23H,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17ClF3NO4
Molecular Weight 403.08
AlogP 3.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 64.63
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 74687-14-2
NORMAN SUSDAT
PubChem 173301