Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SVJ2V07DZM
EPA CompTox DTXSID70188783

Structure

InChI Key WHXLHIGUTBQVOF-UHFFFAOYSA-N
Smiles COc1cc(N)c(Br)cc1C(=O)O
InChI
InChI=1S/C8H8BrNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Br1N1O3
Molecular Weight 244.97
AlogP 1.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 72.55
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 35290-97-2
NORMAN SUSDAT
FDA SRS SVJ2V07DZM
PubChem 618706
ChemSpider 537711.0