Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069432

Structure

InChI Key MNYBZEHWPRTNJY-UHFFFAOYSA-N
Smiles COC(=O)COc1nc(Cl)c(Cl)cc1Cl
InChI
InChI=1S/C8H6Cl3NO3/c1-14-6(13)3-15-8-5(10)2-4(9)7(11)12-8/h2H,3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl3N1O3
Molecular Weight 268.94
AlogP 2.59
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 48.42
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 60825-26-5
NORMAN SUSDAT
PubChem 94596
ChemSpider 85360.0