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Bisphenol A-β-D-Glucuronide-[d6]

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General Information
Catalog: BLP-003478
CAS: 1610029-53-2
Molecular Formula: C21H18D6O8
Molecular Weight: 410.45

Chemical Structure

Description	Bisphenol A-β-D-Glucuronide-[d6] is a labelled metabolite of Bisphenol A.
Synonyms	4-[1-(4-Hydroxyphenyl)-1-methylethyl-d6]phenyl β-D-Glucopyranosiduronic Acid
IUPAC Name	6-[4-[1,1,1,3,3,3-hexadeuterio-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CAS	267244-08-6 (unlabelled)
Canonical SMILES	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI	InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/i1D3,2D3
InChI Key	KHZOXXYQSBJDHB-WFGJKAKNSA-N
Melting Point	>140°C (dec.)
Solubility	Soluble in DMSO (Very Slightly), Methanol (Slightly)
Appearance	Pale Gray Solid
Storage	Hygroscopic, -20°C, under inert atmosphere