Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BCT3PR9KJB
EPA CompTox DTXSID40190656

Structure

InChI Key IMYWOQVNTHOMNH-UHFFFAOYSA-N
Smiles Oc1c2ncccc2c(Br)cc1I
InChI
InChI=1S/C9H5BrINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5Br1I1N1O1
Molecular Weight 348.86
AlogP 3.31
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 37171-61-2
NORMAN SUSDAT
FDA SRS BCT3PR9KJB
PubChem 3015901
ChemSpider 2283946.0