Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40913549

Structure

InChI Key UGYFFARIZMXOAC-UHFFFAOYSA-N
Smiles O=C(OCC1OC1)C2=C(C(=O)OCC3OC3)C(Br)C(Br)C(Br)C2Br
InChI
InChI=1/C14H14Br4O6/c15-9-7(13(19)23-3-5-1-21-5)8(10(16)12(18)11(9)17)14(20)24-4-6-2-22-6/h5-6,9-12H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14Br4O6
Molecular Weight 593.75
AlogP 2.23
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 77.66
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 97890-19-2
NORMAN SUSDAT
PubChem 113468