Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C5YMX8M8WW
EPA CompTox DTXSID8065450

Structure

InChI Key GCNIEGHLVCGBRA-UHFFFAOYSA-N
Smiles NC(=O)c1cc(O)c(Br)c(O)c1
InChI
InChI=1S/C7H6BrNO3/c8-6-4(10)1-3(7(9)12)2-5(6)11/h1-2,10-11H,(H2,9,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Br1N1O3
Molecular Weight 230.95
AlogP 1.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 84.54
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13429-12-4
NORMAN SUSDAT
FDA SRS C5YMX8M8WW
PubChem 83438
ChemSpider 75191.0