Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 63JMV04GRK
EPA CompTox DTXSID7040940

Structure

InChI Key PRRZDZJYSJLDBS-UHFFFAOYSA-N
Smiles OC(=O)C(=O)CBr
InChI
InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H3Br1O3
Molecular Weight 165.93
AlogP 0.04
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 54.37
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 1113-59-3
NORMAN SUSDAT
FDA SRS 63JMV04GRK
PubChem 70684
ChemSpider 63850.0