Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50959271

Structure

InChI Key BWURCANZQUYPLR-UHFFFAOYSA-N
Smiles Clc1cc(cc(Cl)c1N)C(O)CNC(C)(C)CO
InChI
InChI=1S/C12H18Cl2N2O2/c1-12(2,6-17)16-5-10(18)7-3-8(13)11(15)9(14)4-7/h3-4,10,16-18H,5-6,15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18Cl2N2O2
Molecular Weight 292.07
AlogP 1.97
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 78.51
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 38339-18-3
NORMAN SUSDAT
PubChem 217252
ChemSpider 2854376.0