Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0W8WIE8S84
EPA CompTox DTXSID9021506

Structure

InChI Key FAPCZAUMFXUDMS-UHFFFAOYSA-N
Smiles OC1OC(=O)C(=C1C(Br)Br)Br
InChI
InChI=1S/C5H3Br3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3Br3O3
Molecular Weight 347.76
AlogP 1.63
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 132059-53-1
NORMAN SUSDAT
FDA SRS 0W8WIE8S84