Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2TM9BD74QF
EPA CompTox DTXSID30160464

Structure

InChI Key IXQPRETWBGVNPJ-UHFFFAOYSA-N
Smiles Cc1c(Br)cn[nH]1
InChI
InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5Br1N2
Molecular Weight 159.96
AlogP 1.48
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 28.68
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 13808-64-5
NORMAN SUSDAT
FDA SRS 2TM9BD74QF
PubChem 83741
ChemSpider 65687.0