Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70178942

Structure

InChI Key FKLYNWKQFIKJCQ-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
InChI
InChI=1S/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11Cl2N1O3
Molecular Weight 299.01
AlogP 4.13
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.33
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 24248-21-3
NORMAN SUSDAT
PubChem 90426
ChemSpider 81641.0