Sulisobenzone

HCID 19988CAS 4065-45-6

基本情報

標準SMILES
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
InChIKey
CXVGEDCSTKKODG-UHFFFAOYSA-N
分子式
C14H12O6S
平均分子量
308.31 g/mol
単同位体質量
308.0354591

概要

Sulisobenzone is a member of benzophenones.

名称と識別子

優先名称
Sulisobenzone
IUPAC
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid

名称と別名

Sulisobenzone4065-45-65-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acidBenzophenone-42-Hydroxy-4-methoxybenzophenone-5-sulfonic acidSungardUvalBenzophenone 4Seesorb 101SSyntase 230Spectra-Sorb UV 284Sulisobenzona
名称をさらに表示
Uvinul MS 40Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-SulfisobenzoneSulisobenzonumUvinul MS-40MS 40Uvinuc ms 40Uvasorb s 5

データベース識別子

CAS
4065-45-6
PubChem CID
19988
DTXSID
DTXSID2042436
ChEMBL
CHEMBL2059073
ChEBI
CHEBI:135312
UNII
1W6L629B4K
EC Number
223-772-2
Nikkaji
J8.677K

物性

構造計算による物性

XLogP
2.2
極性表面積
109 Ų
水素結合供与体数
2
水素結合受容体数
6
回転可能結合数
4
重原子数
21

実験および物理化学的性質

Chemical Classes · 2 件

Other Uses -> Sunscreens

UV filter

DrugsPharmaceuticals -> Listed in ZINC15
Cosmetics · 2 件

Cosmetic ingredients (Benzophenone-4) -> CIR (Cosmetic Ingredient Review)

Uv filter; Uv absorber

Color/FormLight-tan powder
Solubility · 2 件

In water, 2.5X10+5 mg/L at 25 °C

1 g dissolves in 2 mL methanol, 3.3 mL ethanol, 4 mL water, 100 mL ethyl acetate.

Endocrine DisruptorsPotential endocrine disrupting compound

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 10.4% (54 of 521) of reports.

Danger

H315 (84.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 521 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-

Status: Active Update: 16-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10063

Sulisobenzone: Does not have an individual approval but may be used under an appropriate group standard

Fire PotentialNot flammable or combustible.
Hazards Summary · 1 件

Caused 3% positive photo-patch tests in a series of Mayo Clinic patients; It is infrequently found to be a contact and photo-contact allergen; Cross reaction with oxybenzone and benzophenone may occur; [Marks, p. 222] No evidence of sensitization in man at 5%; [European Commission] Oral LD50 (rat) = 3530 mg/kg; [ChemIDplus] An irritant; [MSDSonline] See Oxybenzone.

FDA Requirements · 1 件

Sunscreen active ingredients. The active ingredient of the product consists of any of the following, within the concentration specified for each ingredient, and the finished product provides a minimum SPF value of not less than 2 as measured by the testing procedures established in subpart D of this part: Sulisobenzone up to 10 percent is included on this list.

Hazard Classes and CategoriesSkin Irrit. 2 (84.3%)
Skin, Eye, and Respiratory Irritations · 2 件

Derivatives of PABA, benzophenone, cinnamic acid, and salicylate and 2-phenylbenzimidazole-5-sulfonic acid have caused skin irritation including burning, stinging, pruritus, and erythema on rare occasions. /Sunscreens/

... Benzophenones-4 and -11 were irritating to four and two subjects, respectively.

安全と保護具

Firefighting HazardsHazardous decomposition products formed under fire conditions. - Carbon oxides, Sulphur oxides
Fire Fighting Procedures · 2 件

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

Wear self contained breathing apparatus for fire fighting if necessary.

Storage Conditions · 2 件

Keep container tightly closed in a dry and well-ventilated place. Hygroscopic. Store under inert gas. Keep in a dry place.

Store below 40 °C (104 °F), preferably between 15 and 30 deg. C (59 and 86 deg. F), unless otherwise specified by manufacturer. /Sunscreen agents, topical/

Cleanup Methods · 1 件

Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. Do not let product enter drains. Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal.

Disposal Methods · 1 件

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Preventive Measures · 3 件

For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).

Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.

Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

毒性情報

Interactions · 2 件

Agricultural workers are encouraged to use sunscreen to decrease the risk of UV-related skin cancer. Our previous studies have shown certain commercial sunscreens to be penetration enhancers. The focus of this project is to determine whether active ingredients in sunscreen formulations (i.e., the UV absorbing components and insect repellants for the sunscreen/bug repellant combinations) also act as dermal penetration enhancers for herbicides in vitro. The total percentages of 2,4-dichlorophenoxyacetic acid (2,4-D) penetrating through hairless mouse skin in 24 h ranged from 54.9 +/- 4.7 for the no sunscreen control to 86.9 +/- 2.5 for padimate-o. Of the active ingredients tested (7.5% octyl methoxycinnamate, 7% octocrylene, 0.6% oxybenzone, 5% homosalate, 5% octyl salicylate, 8% padimate-o, 10% sulisobenzone, and 9.5% and 19% N,N-diethyl-m-toluamide [DEET]), all but octocrylene led to a significant increase in total 2,4-D penetration as compared to the control (P < 0.05), and only octocrylene and oxybenzone did not significantly decrease the corresponding lag time. Octyl salicylate (P < 0.01) and octyl methoxycinnimate (P < 0.05) significantly increased the 3H2O penetration across mouse skin, indicating physical damage to the stratum corneum. Additional studies demonstrated that the penetration enhancement seen across hairless mouse skin also occurred with human skin. Thus, the active ingredients of sunscreen formulations enhance dermal penetration of the moderately lipophilic herbicide 2,4-D.

Diminish the penetration of ultraviolet (UV) light through the epidermis by absorbing UV radiation within a specific wavelength range. The amount and wavelength of UV radiation absorbed are affected by the molecular structure of the sunscreen agent. /Sunscreen agents, topical/

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 67(SRC), determined from a structure estimation method(2), indicates that sulisobenzone is expected to have high mobility in soil(SRC). The estimated pKa values of sulisobenzone are -2.4 and 7.6(3), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4). Volatilization from moist soil is not expected because the compound exists as an anion and anions do not volatilize. Sulisobenzone is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.3X10-11 mm Hg at 25 °C(SRC), determined from a fragment constant method(2). No relevant data were available to assess the importance of biodegradation in the environment(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 67(SRC), determined from a structure estimation method(2), indicates that sulisobenzone is not expected to adsorb to suspended solids and sediment(SRC). Estimated pKa values of -2.4 and 7.6(3) indicate sulisobenzone will exist almost entirely in the anion form at pH values of 5 to 9 and, therefore, volatilization from water surfaces is not expected to be an important fate process(SRC). According to a classification scheme(4), an estimated BCF of 3(SRC), from an estimated log Kow of 0.37(2) and a regression-derived equation(2), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Sulisobenzone is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(5). Sulisobenzone absorbs at wavelengths >290(6) nm and therefore may be susceptible to direct photolysis by sunlight(SRC). Phenols are susceptible to sensitized photolysis in natural waters exposed to sunlight through reaction with hydroxy and peroxy radicals(7); therefore sensitized photolysis may have some importance in the environment(SRC). No relevant data were available to assess the importance of biodegradation in the environment(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), sulisobenzone, which has an estimated vapor pressure of 1.3X10-11 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase sulisobenzone may be removed from the air by wet and dry deposition(SRC). Sulisobenzone absorbs at wavelengths >290 nm(3) and therefore may be susceptible to direct photolysis by sunlight(SRC).

Adverse EffectsDermatotoxin - PACD (photoallergic contact dermatitis).
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Ecotoxicity Excerpts · 3 件

/AQUATIC SPECIES/ In this work, /the authors/ evaluate whether in vitro systems are good predictors for in vivo estrogenic activity in fish. /Investigators/ focus on UV filters being used in sunscreens and in UV stabilization of materials. First, /investigators/ determined the estrogenic activity of 23 UV filters and one UV filter metabolite employing a recombinant yeast carrying the estrogen receptor of rainbow trout (rtERalpha) and made comparisons with yeast carrying the human hERalpha for receptor specificity. Benzophenone-1 (BP1), benzophenone-2 (BP2), 4,4-dihydroxybenzophenone, 4-hydroxybenzophenone, 2,4,4-trihydroxy-benzophenone, and phenylsalicylate showed full dose-response curves with maximal responses of 81-115%, whereas 3-benzylidene camphor (3BC), octylsalicylate, benzylsalicylate, benzophenone-3, and benzophenone-4 displayed lower maximal responses of 15-74%. Whereas the activity of 17beta-estradiol was lower in the rtERalpha than the hERalpha assay, the activities of UV filters were similar or relatively higher in rtERalpha, indicating different relative binding activities of both ER. Subsequently, /investigators/ analyzed whether the in vitro estrogenicity of eight UV filters is also displayed in vivo in fathead minnows by the induction potential of vitellogenin after 14 days of aqueous exposure. Of the three active compounds in vivo, 3BC induced vitellogenin at lower concentrations (435 ug/L) than BP1 (4919 ug/L) and BP2 (8783 ug/L). The study shows, for the first time, estrogenic activities of UV filters in fish both in vitro and in vivo. Thus /investigators/ propose that receptor-based assays should be used for in vitro screening prior to in vivo testing, leading to environmental risk assessments based on combined, complementary, and appropriate species-related assays for hormonal activity.

/AQUATIC SPECIES/ ... Here /the authors/ report on acute and chronic effects of UV-filters 3-(4-methylbenzylidene-camphor) (4MBC), 2-ethyl-hexyl-4-trimethoxycinnamate (EHMC), benzophenone-3 (BP3) and benzophenone-4 (BP4) on Daphnia magna. The acute toxicity increased with log Pow of the compound. The LC50 values (48 hr) of 4MBC, EHMC, BP3 and BP4 were 0.56, 0.29, 1.9 and 50 mg/L, respectively. A tentative preliminary environmental risk assessment (ERA) based on a limited set of data indicates that individual UV-filters should undergo further ecotoxicological analysis, as an environmental risk cannot be ruled out. Consequently new data on the environmental occurrence and the effects of UV-filters are needed for a more accurate ERA. When regarded as a mixture occurring in surface waters they may pose a risk for sensitive aquatic organisms.

/AQUATIC SPECIES/ ...In this study, /investigators/ evaluate the effects of benzophenone-4 (BP-4) in eleuthero-embryos and in the liver, testis and brain of adult male fish on the transcriptional level by focusing on target genes involved in hormonal pathways to provide a more complete toxicological profile of this important UV-absorber. Eleuthero-embryos and males of zebrafish were exposed up to 3 days after hatching and for 14 days, respectively, to BP-4 concentrations between 30 and 3000 ug/L. In eleuthero-embryos transcripts of vtg1, vtg3, esr1, esr2b, hsd17beta3, cyp19b cyp19a, hhex and pax8 were induced at 3000 ug/L BP-4, which points to a low estrogenic activity and interference with early thyroid development, respectively. In adult males BP-4 displayed multiple effects on gene expression in different tissues. In the liver vtg1, vtg3, esr1 and esr2b were down-regulated, while in the brain, vtg1, vtg3 and cyp19b transcripts were up-regulated. In conclusion, the transcription profile revealed that BP-4 interferes with the expression of genes involved in hormonal pathways and steroidogenesis. The effects of BP-4 differ in life stages and adult tissues and point to an estrogenic activity in eleuthero-embryos and adult brain, and an antiestrogenic activity in the liver. The results indicate that BP-4 interferes with the sex hormone system of fish, which is important for the risk assessment of this UV-absorber.

Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indices(1), the Koc of sulisobenzone can be estimated to be 67(SRC). According to a classification scheme(2), this estimated Koc value suggests that sulisobenzone is expected to have high mobility in soil. The estimated pKa values of sulisobenzone are -2.4 and 7.6(3), indicating that this compound will exist in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).

法規制情報

FDA Requirements · 1 件

Sunscreen active ingredients. The active ingredient of the product consists of any of the following, within the concentration specified for each ingredient, and the finished product provides a minimum SPF value of not less than 2 as measured by the testing procedures established in subpart D of this part: Sulisobenzone up to 10 percent is included on this list.

化学と産業

薬理情報

Pharmacodynamics · 1 件

Benzophenone sunscreens, applied topically, protect the skin from these harmful effects of ultraviolet light by chemically absorbing light energy (photons). Correct use of sunscreens serves to reduce the risk of sunburn. Sunscreen agents prevent the occurrence of squamous-cell carcinoma of the skin when used mainly during unintentional sun exposure. No conclusion can be drawn about the cancer-preventive activity of topical use of sunscreens against both basal-cell carcinoma and cutaneous melanoma. Use of sunscreens can extend the duration of intentional sun exposure, such as bathing in the sun.

Mechanism of Action · 3 件

A surface coating of benzophenones decreases the amount of UV radiation absorbed by the skin by limiting the total amount of energy that reaches the skin. Benzophenone sunscreens, applied topically, protect the skin from these harmful effects of ultraviolet light by chemically absorbing light energy (photons). As this occurs, the benzophenone molecule becomes activated to higher energy levels. As the excited molecule returns to its ground state, the energy is released in the form of thermal energy. The hydroxyl group in the ortho position to the carbonyl group is believed to be a structural requirement for the benzophenones' absorption of UV light. This structural arrangement also contributes to the electronic stability of the molecule. Benzophenones absorb energy throughout the UV range, although the maximum UV absorbance is between 284 and 287 nm for the 2-hydroxybenzophenones.

Benzophenone sunscreens, applied topically, protect the skin from these harmful effects of ultraviolet light by chemically absorbing light energy (photons). As this occurs, the Benzophenone molecule becomes excited to higher energy levels. As the excited molecule returns to its ground state, the energy is released in the form of thermal energy. The hydroxyl group in the ortho position to the carbonyl group is believed to be a structural requirement for the Benzophenones' absorption of UV light. This structural arrangement also contributes to the electronic stability of the molecule. Thus, a surface coating of Benzophenones decreases the amount of UV radiation absorbed by the skin by limiting the total amount of energy that reaches the skin. Benzophenones absorb energy throughout the UV range, though maximum absorbance is between 284 and 287 nm for the 2-hydroxybenzophenones ...

Diminish the penetration of ultraviolet (UV) light through the epidermis by absorbing UV radiation within a specific wavelength range. The amount and wavelength of UV radiation absorbed are affected by the molecular structure of the sunscreen agent. /Sunscreen agents, topical/

Metabolism/MetabolitesBenzophenone's main metabolic pathway in the rabbit is by reduction to benzhydrol. A small amount (1%) is converted to p-hydroxybenzophenone following oral administration to rats.
Absorption, Distribution and Excretion · 3 件

Does not penetrate the skin to a large degree, but enhances the ability of other chemicals to penetrate.

This drug's main metabolite is excreted in urine conjugated with glucuronic acid. No p-hydroxybenzohydrol was detected in urine or feces, in a study of pharmacokinetics in rats.

Solvents used in sunscreen products affect the stability and binding of the drug to the skin; in general, alcoholic solvents allow for the most rapid and deepest epidermal penetration of sunscreens. It appears that sunscreen agents are absorbed by the intact epidermis to varying degrees. /Sunscreens/

用途と製造

Uses · 6 件

CIR ingredient: Benzophenone-4

Used as ultraviolet absorber for leather and textiles, and ultraviolet screen for humans; Also used in cosmetics and shampoos; [Merck Index]

Leather Tanning and Processing [Category: Industry]

Ultraviolet absorber for leather and textile fibers; in cosmetics and shampoos.

Used as an ultraviolet absorber in US cosmetics at concentrations of 5-10%

Benzophenones-2, -3, -4, -6, -8, and -9 are used in suntan lotions and hair sprays because they protect the skin and hair from the harmful effects of the sun. These ingredients also photostabilize cosmetic dyes, creams, and lotion's.

U.S. Production · 3 件

Production volumes for non-confidential chemicals reported under the Inventory Update Rule.[Table#7083]

Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-. Aggregated National Production Volume: < 500,000 pounds.

Non-confidential 2012 Chemical Data Reporting (CDR) information on the production and use of chemicals manufactured or imported into the United States. Chemical: Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-. National Production Volume: Withheld.

Methods of Manufacturing · 2 件

Benzophenone-4 is prepared via sulfonation of Benzophenone-3. The product is purified by precipitation from aqueous HCl, isolated by centrifugation, washed with acidic water, and dried.

Preparation: A.J. Cofrancesco, United Kingdom 1136525 (1968 to GAF)

Formulations/PreparationsThe maximum recommended levels of lead and arsenic impurities in Benzophenone-4 are /13 ppm and 1 ppm respectively/.
Household Products · 2 件

Cosmetics product ingredient: Benzophenone-4

Information on 125 consumer products that contain Benzophenone-4 in the following categories is provided:

Use ClassificationCosmetics -> Uv filter; Uv absorber

関連反応

7 件

関連ノート

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