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Chemical structure of BDE No 99

GC18657

BDE No 99

Also known as 1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene

BDE No 99 is the predominant Polybrominated diphenyl ethers(PBDE) congeners detected in human fluid and fatty diet

ChemicalCAS60348-60-9MW564.69FormulaC12H5Br5O
CAS number
60348-60-9
Molecular weight
564.69
Formula
C12H5Br5O
Solubility
50 μg/mL in isooctane
InChIKey
WHPVYXDFIXRKLN-UHFFFAOYSA-N
Catalogue number
GC18657
Brand
GLPBIO
Computed properties PubChem CID 36159 · XLogP 6.9 · TPSA 9.2 Ų · H-bond donors 0
XLogP
6.9
TPSA
9.2 Ų
H-bond donors
0
H-bond acceptors
1
Rotatable bonds
2
Heavy atoms
18

SMILES C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br

Computed descriptors from PubChem (CID 36159), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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