Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LT6L8EYV2M
EPA CompTox DTXSID90198228

Structure

InChI Key IJQIGKLDBGKSNT-UHFFFAOYSA-N
Smiles COc1c(Cl)ncnc1Cl
InChI
InChI=1S/C5H4Cl2N2O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4Cl2N2O1
Molecular Weight 177.97
AlogP 1.79
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 35.01
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 5018-38-2
NORMAN SUSDAT
FDA SRS LT6L8EYV2M
PubChem 78720
ChemSpider 71064.0