Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20916614

Structure

InChI Key HHOZHVMHLISZTA-UHFFFAOYSA-N
Smiles O=C(OCC1OC1)C2(Br)CCCCC2(Br)C(=O)OCC3OC3
InChI
InChI=1/C14H18Br2O6/c15-13(11(17)21-7-9-5-19-9)3-1-2-4-14(13,16)12(18)22-8-10-6-20-10/h9-10H,1-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18Br2O6
Molecular Weight 439.95
AlogP 1.71
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 77.66
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 94031-06-8
NORMAN SUSDAT
PubChem 3023372