Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W258Y7D22X
EPA CompTox DTXSID50204930

Structure

InChI Key QERSTEVWBUZWQF-UHFFFAOYSA-N
Smiles CNC(=O)c1cc(O)c(Br)c(O)c1
InChI
InChI=1S/C8H8BrNO3/c1-10-8(13)4-2-5(11)7(9)6(12)3-4/h2-3,11-12H,1H3,(H,10,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Br1N1O3
Molecular Weight 244.97
AlogP 1.79
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 73.05
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 56375-85-0
NORMAN SUSDAT
FDA SRS W258Y7D22X
PubChem 91824
ChemSpider 82920.0