Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4V4BCX2QET
EPA CompTox DTXSID2041969

Structure

InChI Key ISVQSVPUDBVFFU-UHFFFAOYSA-N
Smiles FC(F)(F)c1nc2c(cc(Cl)c(Cl)c2)n1C(=O)Oc1ccccc1
InChI
InChI=1S/C15H7Cl2F3N2O2/c16-9-6-11-12(7-10(9)17)22(13(21-11)15(18,19)20)14(23)24-8-4-2-1-3-5-8/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H7Cl2F3N2O2
Molecular Weight 373.98
AlogP 5.41
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 44.12
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 14255-88-0
NORMAN SUSDAT
FDA SRS 4V4BCX2QET
PubChem 26597
ChemSpider 24776.0