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Bisphenol A-d6 Beta-D-Glucuronide

CAT: 0572-TRC-B519512-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B519512-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1610029-53-2
Synonyms
β-D-Glucopyranosiduronic acid, 4-[1-(4-hydroxyphenyl)-1-(methyl-d3)ethyl-2,2,2-d3]phenyl; 4-[1-(4-Hydroxyphenyl)-1-(methyl-d3)ethyl-2,2,2-d3]phenyl β-D-glucopyranosiduronic acid; Bisphenol A β-D-Glucuronide (dimethyl-D6); Bisphenol A β-D-Monoglucuronide (dimethyl-D6)
Hazard Statement
Causes skin irritation
Smiles
[2H]C([2H])([2H])C(c1ccc(O)cc1)(c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)cc2)C([2H])([2H])[2H]
Molecular Formula
C21 2H6 H18 O8
Molecular Weight
410.45
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)/t15-,16-,17+,18-,20+/m0/s1/i1D3,2D3
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-6-[4-[1,1,1,3,3,3-hexadeuterio-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Bisphenol A-d6 beta-D-Glucuronide
CAS Number1610029-53-2
PubChem CID71314103
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[1,1,1,3,3,3-hexadeuterio-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC21H24O8
Molecular Weight410.4
XLogP2.5
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity551
SMILES
[2H]C([2H])([2H])C(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C([2H])([2H])[2H]
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)/t15-,16-,17+,18-,20+/m0/s1/i1D3,2D3
InChIKey
KHZOXXYQSBJDHB-LZDRGMMYSA-N
Chemical Structure
2D Structure
2D structure of Bisphenol A-d6 beta-D-Glucuronide
CAS: 1610029-53-2
CID: 71314103
Formula: C21H24O8
MW: 410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.4
XLogP32.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass410.18477820
Monoisotopic Mass410.18477820
Topological Polar Surface Area137 Ų
Heavy Atom Count29
Formal Charge0
Complexity551
Isotope Atom Count6
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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