Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60886428

Structure

InChI Key JJEPQBZQAGCZTH-UHFFFAOYSA-N
Smiles Brc1c(Br)c(Br)c(OCCOc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
InChI
InChI=1S/C14H4Br10O2/c15-3-5(17)9(21)13(10(22)6(3)18)25-1-2-26-14-11(23)7(19)4(16)8(20)12(14)24/h1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H4Br10O2
Molecular Weight 993.2
AlogP 10.77
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 18.46
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 61262-53-1
NORMAN SUSDAT
PubChem 91678
ChemSpider 82781.0