Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50545057

Structure

InChI Key VQPBRWIFFBIRRP-UHFFFAOYSA-N
Smiles Brc1cnc2[nH]c(=O)oc2c1
InChI
InChI=1S/C6H3BrN2O2/c7-3-1-4-5(8-2-3)9-6(10)11-4/h1-2H,(H,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Br1N2O2
Molecular Weight 213.94
AlogP 1.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 59.15
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 21594-52-5
NORMAN SUSDAT
PubChem 13614458
ChemSpider 11496873.0