Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B9C6XT298B
EPA CompTox DTXSID90193935

Structure

InChI Key FCOKFEDHOPDIEH-UHFFFAOYSA-N
Smiles COC(=O)c1c(OC)cc(NC(=O)C)c(Br)c1
InChI
InChI=1S/C11H12BrNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12Br1N1O4
Molecular Weight 300.99
AlogP 2.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 68.12
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 4093-34-9
NORMAN SUSDAT
FDA SRS B9C6XT298B
PubChem 77722
ChemSpider 70122.0