Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9041574

Structure

InChI Key KXAVVWXJUDQGDA-UHFFFAOYSA-N
Smiles CCOC(=O)COc1nc(Cl)c(Cl)cc1Cl
InChI
InChI=1S/C9H8Cl3NO3/c1-2-15-7(14)4-16-9-6(11)3-5(10)8(12)13-9/h3H,2,4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl3N1O3
Molecular Weight 282.96
AlogP 2.98
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 48.42
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 60825-27-6
NORMAN SUSDAT
PubChem 3085207
ChemSpider 2342156.0