alpha-Hexabromocyclododecane

Synonyms: alpha-Hexabromocyclododecane, "alpha-HBCD", "(-)-alpha-Hbcd", "(-)-alpha-Hexabromocyclododecane", "(+/-)-alpha-Hexabromocyclododecane, analytical standard"

Source: alpha-hexabromocyclododecane is a brominated flame retardant.

Identifiers:

IUPAC Name: (1R,2R,5S,6R,9R,10S)-1,2,5,6,9,10-hexabromocyclododecane
CAS Number: 678970-15-5
PubChem ID: 11763618
InChiKey: DEIGXXQKDWULML-PQTSNVLCSA-N
Canonical SMILES: C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br

Structural Properties:

Molecular Formula: C₁₂H₁₈Br₆
Molecular Weight: 641,700

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 18

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3D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Barroso, P. J., Santos, J. L., Mart?n, J., Aparicio, I., & Alonso, E. (2019). Emerging contaminants in the atmosphere: Analysis, occurrence and future challenges. Critical Reviews in Environmental Science and Technology, 49(2), 104-171.

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2D-structure

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