| CAS Number | 267244-08-6 |
| Catalog Number | AG00C327(AGN-PC-0R2OQI) |
| Chemical Name | Bisphenol A β-D-Glucuronide |
| IUPAC Name | (3R,6S)-3,4,5-trihydroxy-6-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]oxane-2-carboxylic acid |
| 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-/m1/s1 |
| InChI Key | KHZOXXYQSBJDHB-PKAOKKRLSA-N |
| MDL Number | MFCD19105632 |
| Molecular Formula | C21H24O8 |
| Molecular Weight | 404.4105 |
| SMILES | O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)O)C(=O)O |
| Synonyms | Bisphenol A beta-D-Glucuronide,
Bisphenol A |A-D-Glucuronide,
267244-08-6,
Bisphenol A ?-D-Glucuronide,
CTK8F1046,
AKOS030242191,
RT-011558,
J-016527,
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| Complexity | 551 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 404.147g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 404.415g/mol |
| Monoisotopic Mass | 404.147g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 137A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
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