Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HCS8T22JQZ
EPA CompTox DTXSID60212460

Structure

InChI Key FSLBEEVCUZFKRL-UHFFFAOYSA-N
Smiles Nc1c(Br)c(=O)[nH]c(=O)[nH]1
InChI
InChI=1S/C4H4BrN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4Br1N3O2
Molecular Weight 204.95
AlogP 0.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Polar Surface Area 92.26
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 6312-73-8
NORMAN SUSDAT
FDA SRS HCS8T22JQZ
PubChem 80578
ChemSpider 72769.0