Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00154739

Structure

InChI Key KKYLGFXKQCOIOC-UHFFFAOYSA-N
Smiles CC(=O)Nc1c(C)c(Cl)c(Br)cc1
InChI
InChI=1S/C9H9BrClNO/c1-5-8(12-6(2)13)4-3-7(10)9(5)11/h3-4H,1-2H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Br1Cl1N1O1
Molecular Weight 260.96
AlogP 4.02
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 32.59
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 125328-80-5
NORMAN SUSDAT
PubChem 86376
ChemSpider 77894.0