Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00469057

Structure

InChI Key FQMUOIZSRNYHTL-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChI
InChI=1S/C11H9BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9Br1Cl1N3O2
Molecular Weight 328.96
AlogP 2.86
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 57.01
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 500011-92-7
NORMAN SUSDAT
PubChem 11587974
ChemSpider 9762738.0