Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00891617

Structure

InChI Key UYGPHUXNXJCWGM-UHFFFAOYSA-N
Smiles CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C=O
InChI
InChI=1S/C12H14Cl3NO2/c1-2-3-16(8-17)4-5-18-12-10(14)6-9(13)7-11(12)15/h6-8H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14Cl3N1O2
Molecular Weight 309.01
AlogP 3.89
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 29.54
Heavy Atoms 18.0

Cross References

Resources Reference
NORMAN SUSDAT
ChemSpider 34451941.0