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[ CAS No. 80-09-1 ] {[proInfo.proName]}

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Chemical Structure| 80-09-1
Chemical Structure| 80-09-1
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Quality Control of [ 80-09-1 ]

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Product Citations

Product Citations      Expand+

Askarniya, Zahra ; Rayaroth, Manoj P. ; Sun, Xun , et al. DOI:

Abstract: Degradation of bisphenol S was studied using ozone activated by sodium percarbonate and the effectiveness of optimized process was compared with the peroxone process. The influence of several factors including sodium percarbonate concentration, ozone dose, pH, and water matrix were investigated. A synergetic coefficient of 3.84 was achieved for the combination of sodium percarbonate and ozone, confirming the effectiveness of this hybrid process. Scavenging tests revealed, that carbonate radicals, hydroxyl radicals, superoxide radicals, and singlet oxygen contributed to the degradation of bisphenol S. At the same operating condition, degradation effectiveness values of 99% and 81% were obtained by ozone combined with sodium percarbonate and hydrogen peroxide, resp., demonstrating the superiority of sodium percarbonate over hydrogen peroxide in combination with ozone for the degradation of bisphenol S. Low concentration of inorganic anions had a negligible effect on the degradation, while carbonate ions increased the first-order degradation rate constant by 56%.

Keywords: Effluents ; Wastewater treatment ; Advanced oxidation processes ; Hybrid processes ; Radicals ; Chemical treatment

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Muhammad Muddassir Ali ; Areej Fatima ; Sadia Nawaz , et al. DOI: PubMed ID:

Abstract: Bisphenol S (BPS) is an analog of bisphenol A, which is used as substitute of BPA in many products like airport luggage tags, baby bottles, plastics, and epoxy resins etc. Bisphenol S can cause toxic effects in different organisms, i.e., mice, rat, zebrafish, and C.elegans, etc. Bisphenol S is also known as “endocrine disruptor” due to its ability to mimic the endocrine receptors. So, the aim of this study was to evaluate the cytotoxic and genotoxic effects of bisphenol S on meristematic cells present in onion root tips through Allium cepa (A.cepa) and comet tests. Root growth inhibition was evaluated by root growth inhibition assay. Mitotic index (MI) and chromosomal aberrations (CAs) were assessed by A.cepa assay. DNA damage was evaluated by comet assay. Root growth of A.cepa was inhibited due to bisphenol S. LC50 value calculated by root growth inhibition assay for bisphenol S was (2.6±0.63, 50 μg/ml). Mitotic index was reduced, and chromosomal aberrations were observed, i.e., stickiness, polyploidy, and disturbed ana-telophase in anaphase and telophase stages of mitosis. In case of comet assay, DNA damage was increased in statistically significant manner (p ≤ 0.05). It was concluded that bisphenol S constitutes cytotoxic and genotoxic effects on A. cepa root meristematic cells. Moreover, it is suggested to explore more toxicity studies of bisphenol S at molecular level.

Keywords: Bisphenol S ; Allium cepa assay ; Mitotic index ; DNA damage ; Chromosomal aberrations ; Endocrine recep

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Product Details of [ 80-09-1 ]

CAS No. :80-09-1 MDL No. :MFCD00002350
Formula : C12H10O4S Boiling Point : -
Linear Structure Formula :SO2(C6H4OH)2 InChI Key :VPWNQTHUCYMVMZ-UHFFFAOYSA-N
M.W : 250.27 Pubchem ID :6626
Synonyms :

Calculated chemistry of [ 80-09-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.43
TPSA : 82.98 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.88

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.263 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.136 mg/ml ; 0.000543 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0505 mg/ml ; 0.000202 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.88

Safety of [ 80-09-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 80-09-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 80-09-1 ]
  • Downstream synthetic route of [ 80-09-1 ]

[ 80-09-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1698-53-9 ]
  • [ 80-09-1 ]
  • [ 1698-60-8 ]
YieldReaction ConditionsOperation in experiment
92.3% With ammonia In water EXAMPLE 2
Preparation of 4-amino-5-chloro-1-phenylpyridazin-6-one (chloridazon) using bis(4-hydroxyphenyl) sulfone as catalyst
In a 1 l stirring autoclave, 300 parts of water, 210 parts (3.09 mol) of 25percent strength ammonia, 36 parts (0.15 mol) of 4,5-dichloro-1-phenylpyridazin-6-one (purity: 99.7percent) and 37.5 parts (0.15 mol) of bis(4-hydroxyphenyl)sulfone were stirred at 130° C. for 8 hours.
The pressure rose steadily to about 5 bar.
After stirring overnight, the autoclave was depressurized to atmospheric pressure, with the excess ammonia being stripped off.
After cooling to room temperature, the precipitated solid was filtered off, washed with water and dried at 50° C. in a vacuum drying oven.
This gave 30.7 parts of 4-amino-5-chloro-1-phenylpyridazin-6-one having a purity of 99.9percent; this corresponds to a yield of 92.3percent of theory.
The pH of the filtrate was adjusted to 1.4 using 60percent strength sulfuric acid and the precipitated bis(4-hydroxyphenyl)sulfone was filtered off and washed with water.
This gave 53.5 parts of bis(4-hydroxyphenyl)sulfone having a water content of 30percent.
This corresponds to 99.8percent of the amount of catalyst used.
90% With ammonia In water EXAMPLE 1
Preparation of 4-amino-5-chloro-1-phenylpyridazin-6-one (chloridazon) using bis(4-hydroxyphenyl)sulfone
In a 250 ml stirring autoclave, 100 parts of water, 70 parts (1.03 mol) of 25percent strength ammonia, 12 parts (0.05 mol) of 4,5-dichloro-1-phenylpyridazin-6-one (purity: 99.7percent) and 12.5 parts (0.05 mol) of bis(4-hydroxyphenyl)sulfone were stirred at 130° C. for 8 hours.
The pressure rose steadily to about 5 bar.
After stirring overnight, the autoclave was depressurized to atmospheric pressure, with the excess ammonia being stripped off.
After cooling to room temperature, the precipitated solid was filtered off, washed with water and dried at 50° C. in a vacuum drying oven.
This gave 10.1 parts of 4-amino-5-chloro-1-phenylpyridazin-6-one having a purity of 98.8percent; this corresponds to a yield of 90percent of theory.
The pH of the filtrate was adjusted to 1.5 using 60percent strength sulfuric acid and the precipitated bis(4-hydroxyphenyl)sulfone was filtered off, washed with water and dried.
This gave 12.6 parts of bis(4-hydroxyphenyl)sulfone having a purity of 99.2percent; this corresponds to 100percent of the amount of catalyst used.
Reference: [1] Patent: US6538135, 2003, B1,
[2] Patent: US6538135, 2003, B1,
  • 2
  • [ 1698-53-9 ]
  • [ 80-09-1 ]
  • [ 1698-60-8 ]
Reference: [1] Patent: US6538135, 2003, B1,
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