Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10960368

Structure

InChI Key YQENSQLEOLRRBD-UHFFFAOYSA-N
Smiles O=C1OC(=NN1C2=CC(O)=C(Cl)C=C2Cl)C(C)(C)C
InChI
InChI=1/C12H12Cl2N2O3/c1-12(2,3)10-15-16(11(18)19-10)8-5-9(17)7(14)4-6(8)13/h4-5,17H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12Cl2N2O3
Molecular Weight 302.02
AlogP 3.14
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 68.26
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 39807-19-7
NORMAN SUSDAT
PubChem 170247