Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K26YA0E1FU
EPA CompTox DTXSID9067300

Structure

InChI Key GTSCBNWCTFCFPW-UHFFFAOYSA-N
Smiles Nc1ccc(O)c2c1C(=O)c1c(c(N)c(Br)cc1O)C2=O
InChI
InChI=1S/C14H9BrN2O4/c15-4-3-7(19)10-11(12(4)17)14(21)9-6(18)2-1-5(16)8(9)13(10)20/h1-3,18-19H,16-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9Br1N2O4
Molecular Weight 347.97
AlogP 1.8
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Polar Surface Area 126.64
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 27312-17-0
NORMAN SUSDAT
FDA SRS K26YA0E1FU
ChemSpider 31130.0