Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8071487

Structure

InChI Key MRPNWLPYJSSISQ-UHFFFAOYSA-N
Smiles CC(=O)Nc1c(Cl)cc(Br)c(C)c1Cl
InChI
InChI=1S/C9H8BrCl2NO/c1-4-6(10)3-7(11)9(8(4)12)13-5(2)14/h3H,1-2H3,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Br1Cl2N1O1
Molecular Weight 294.92
AlogP 4.67
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 32.59
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68399-95-1
NORMAN SUSDAT
PubChem 110146
ChemSpider 98915.0