Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40205971

Structure

InChI Key JYXKGBIRZSOSAP-UHFFFAOYSA-N
Smiles Brc1cc(Br)c(OC(=O)c2ccc(cc2)C(=O)Oc2c(Br)cc(Br)cc2Br)c(Br)c1
InChI
InChI=1S/C20H8Br6O4/c21-11-5-13(23)17(14(24)6-11)29-19(27)9-1-2-10(4-3-9)20(28)30-18-15(25)7-12(22)8-16(18)26/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H8Br6O4
Molecular Weight 785.55
AlogP 8.7
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 57376-95-1
NORMAN SUSDAT
PubChem 93651
ChemSpider 84536.0