Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID801000625

Structure

InChI Key GRLKBTHCYBPJBT-UHFFFAOYSA-N
Smiles O=C(OCC)C1=CN=C(N=C1Cl)OCC
InChI
InChI=1/C9H11ClN2O3/c1-3-14-8(13)6-5-11-9(15-4-2)12-7(6)10/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11ClN2O3
Molecular Weight 230.05
AlogP 1.71
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 61.31
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 79614-52-1
NORMAN SUSDAT
PubChem 3018845