Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20193180

Structure

InChI Key GWHQKTAGVTYTJX-UHFFFAOYSA-N
Smiles CC(C)Oc1c(Cl)cc(Cl)c(NN)c1
InChI
InChI=1S/C9H12Cl2N2O/c1-5(2)14-9-4-8(13-12)6(10)3-7(9)11/h3-5,13H,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12Cl2N2O1
Molecular Weight 234.03
AlogP 3.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 47.28
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 40178-22-1
NORMAN SUSDAT
PubChem 170281
ChemSpider 148888.0