Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70867243

Structure

InChI Key OOGPFCFGQOSOOZ-UHFFFAOYSA-N
Smiles CC(C)(c1cc(Br)c(OCCOC(=O)C=C)c(Br)c1)c2cc(Br)c(OCCOC(=O)C=C)c(Br)c2
InChI
InChI=1S/C25H24Br4O6/c1-5-21(30)32-7-9-34-23-17(26)11-15(12-18(23)27)25(3,4)16-13-19(28)24(20(29)14-16)35-10-8-33-22(31)6-2/h5-6,11-14H,1-2,7-10H2,3-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24Br4O6
Molecular Weight 735.83
AlogP 7.28
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 12.0
Polar Surface Area 71.06
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 66710-97-2
NORMAN SUSDAT
PubChem 105380
ChemSpider 95043.0