| SpectraBase Spectrum ID |
6hBKQwNaBtv |
| Name |
Tetrabromobisphenol A |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
79-94-7 |
| ChEBI ID |
33217 |
| Comments |
Saturated tetrabromobisphenol A - Sigma-Aldrich
Solvent CDCl3, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C15 H12 Br4 O2 |
| IUPAC Name |
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol; 2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxy-phenyl)-1-methyl-ethyl]phenol; 2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxyphenyl)-1-methylethyl]phenol; 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxy-phenyl)propan-2-yl]phenol |
| InChI |
InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 |
| InChIKey |
VEORPZCZECFIRK-UHFFFAOYSA-N |
| KEGG Compound ID |
C13620 |
| KEGG Pathways |
PATH: ko00363 Bisphenol A degradation |
| PubChem Compound ID |
6618 |
| SMILES |
CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br |
| Source File Reference |
bmse000567 |
