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Home> Hot Product Listed E   > Ethynyl estradiol

Ethynyl estradiol

CAS No.:57-63-6
EINECS(EC#):200-342-2
Molecular Weight:296.40336
Molecular Formula:C20H24O2 (Products with the same molecular formula)
MOL File:57-63-6.mol
Names and Identifiers
Properties
Appearance
Off-White to Light-Yellow Crystalline Powder
Density
1.21g/cm3
Melting Point
182-183℃
Boiling Point
457.2°C at 760mmHg
Refractive Index
-30 ° (C=0.4, Pyridine)
Flash Point
211.2°C
Water
ethanol: 50 mg/mL, clear, slightly yellow
Solubilities
ethanol: 50 mg/mL, clear, slightly yellow
Color/Form
Hemihydrate, fine needles from methanol and water
Stability
No data.
Storage temp
Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
Spectral properties
Optical rotation at 24 deg C for sodium line: 3.5 deg +/- 0.5 deg (c = 2 in dioxane); -29.5 deg +/- 1 deg (c = 2 in pyridine). UV max (ethanol): 281 nm (molar extinction coefficient; dielectric constant = 2040 +/- 60 g-moles/l)
Safety and Handling
Hazard Codes
T:Toxic
Risk Statements
R45;R22
Safety Statements
S53;S36/37/39;S45
Safety
Hazard Codes: T
Risk Statements: 45-22
R45:May cause cancer
R22:Harmful if swallowed
Safety Statements: 53-36/37/39-45
S53:Avoid exposure - obtain special instruction before use
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible.
WGK Germany: 3
RTECS: RC8925000
Confirmed carcinogen with experimental carcinogenic, tumorigenic, and neoplastigenic data. Poison by intraperitoneal route. Moderately toxic by ingestion. Human systemic effects by ingestion: glandular effects. An experimental teratogen. Experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
Exposure Standards and Regulations
Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).
Other Preventative Measures
Workrooms must be kept very clean, & contaminated clothing should be destroyed or cleaned. Complete prevention of environmental pollution is nevertheless not easy, because of persistence of light powder in air. worker must therefore co-operate in prevention of chronic intoxication.
Specification
Ethynyl estradiol (CAS NO.57-63-6), its Synonyms are (17-alpha)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17,diol ; 17-Ethinyl-3,17-estradiol ; 17-Ethinyl-3,17-oestradiol ; 17-Ethinylestradiol ; 17-Ethynyl-3,17-dihydroxy-1,3,5-oestratriene ; 17-Ethynylestradiol ; 17-Ethynyloestradiol ; 17-alpha-Ethinyl-17-beta-estradiol ; 17-alpha-Ethinyl-3,17-dihydroxy-delta(sup 1,3,5)-estratriene ; Aethinyloestradiolum ; Aethinyoestradiol ; Estorals ; Estra-1,3,5(10)-triene-3,17-beta-diol, 17-alpha-ethynyl- ; Estra-1,3,5(10)-triene-3,17beta-diol, 17alpha-ethynyl- ; Estradiol, 17-ethynyl- ; Ethidol ; Ethinoral ; Primogyn C ; Primogyn M ; Progynon C ; Spanestrin.
Octanol/Water Partition Coefficient
log Kow = 3.67
Report
NTP 10th Report on Carcinogens. IARC Cancer Review: Human Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 21 , 1979,p. 233.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 6 , 1974,p. 77.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.:(Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 21 , 1979,p. 233.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.:(Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory.
Disposal Methods

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 57-63-6 EC: 200-342-2 Ethynyl estradiol ·ECHA C&L Inventory for CAS: CAS: 57-63-6 EC: 200-342-2 Ethynyl estradiol
MSDS

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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 17\u03b1-ethynylestradiol

1.2 Other means of identification

Product number -
Other names Ethynylestradiol

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

Company XiXisys.com
Address XiXisys.com
Telephone XiXisys.com
Fax XiXisys.com

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H350 May cause cancer

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
17\u03b1-ethynylestradiol 17\u03b1-ethynylestradiol 57-63-6 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

ACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits acrid smoke and fumes.

4.3 Indication of immediate medical attention and special treatment needed, if necessary

/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on the left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Poisons A and B/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Fires involving this compound can be controlled with a dry chemical, carbon dioxide or Halon extinquisher.

5.2 Specific hazards arising from the chemical

The flash point data for this compound are not available. It is probably combustible.

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

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).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. 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. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state Off-White to Light-Yellow Crystalline Powder
Colour Fine, white to creamy white crystalline powder
Odour Odorless
Melting point/ freezing point 9\u00b0C(lit.)
Boiling point or initial boiling point and boiling range 130\u00b0C/12mmHg(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 31\u00b0C(lit.)
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility less than 1 mg/mL at 21.11\u00b0C
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 1.95X10-9 mm Hg at 25\u00b0C (est)
Density and/or relative density 1.21g/cm3
Relative vapour density no data available
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

ETHINYLESTRADIOL may react vigorously with strong oxidizing agents. May react exothermically with reducing agents to generate gaseous hydrogen.

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

When heated to decomposition it emits acrid smoke and irritating fumes.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral > 5000 mg/kg bw
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

Evaluation: There is sufficient evidence in humans for the carcinogenicity of post-menopausal estrogen therapy. There is sufficient evidence in experimental animals for the carcinogenicity of estradiol and estrone. There is limited evidence in experimental animals for the carcinogenicity of conjugated equine estrogens, equilin and estriol. There is inadequate evidence in experimental animals for the carcinogenicity of d-equilenin. Overall evaluation: Post-menopausal estrogen therapy is carcinogenic to humans (Group 1). /Post-menopausal estrogen therapy/

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: EC50; Species: Danio rerio (Zebra danio, age 6-8 month adult, female); Conditions: freshwater, renewal, 25-28\u00b0C, pH 8.0-8.5, hardness 140-145 mg/L CaCO3; Concentration: 0.027 nM for 3 weeks; Effect: morphology, decreased ovarian weight in relationship to body weight /98% purity
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: Ethinylestradiol has been classified as not readily biodegradable using a sewage treatment plant study based in Stockholm, Sweden(1). Biodegradation rates of 1.62 and 148/day of 500 ng/L ethinylestrogen were reported using batch tests using mixed liquor from an activated sludge wastewater treatment plant operating at a 3-day solids retention time and a membrane bioreactor(2).

12.3 Bioaccumulative potential

An estimated BCF of 110 was calculated in fish for ethinylestradiol(SRC), using a log Kow of 3.67(1) and a regression-derived equation(2). An estimated log BCF of 2.83(3), corresponding to a BCF of 700(SRC), was calculated in fish for ethinylestradiol using a food-web model(3). According to a classification scheme(4), these BCF estimated values suggest the potential for bioconcentration in aquatic organisms is high(SRC), provided the compound is not metabolized by the organism(SRC).

12.4 Mobility in soil

The Koc of ethinylestradiol is estimated as 510(SRC), using a log Kow of 3.67(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ethinylestradiol is expected to have low mobility in soil. A Freundlich adsorption coefficient, log Kd, of 1.72 has been measured(4). The compound was not detected in the effluent of a 23-day column drainage study using Mahall-Laveen sandy loam soil from an area northwest of Phoenix, AZ and 200 L of treated effluent from a municipal waste treatment facility; reporting limit = 0.005 ug/L(5), suggesting adsorption to soil in the column(SRC). A Kd of 584 L/kg was reported using activated sludge(6). Ethinylestradiol was 98.6%, 99.3%, and 96.4% removed from wastewater final effluent by coal-based, coconut-based, and wood-based granular activated carbon, respectively. COD at an equilibrium concentration of 7 mg/L were 3.16, 4.8, and 71 mg/g, respectively; however, adsorption capacities were reduced in the presence of other competing adsorbates(7).

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN3077 IMDG: UN3077 IATA: UN3077

14.2 UN Proper Shipping Name

ADR/RID: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S.
IMDG: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S.
IATA: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 9 IMDG: 9 IATA: 9

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
17\u03b1-ethynylestradiol 17\u03b1-ethynylestradiol 57-63-6 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Not Listed.
Vietnam National Chemical Inventory Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Not Listed.

16.Other information

Information on revision

Creation Date Aug 12, 2017
Revision Date Aug 12, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.

Precursor and Product
Computational chemical data

Molecular Weight:296.40336 [g/mol]
Molecular Formula:C20H24O2
XLogP3:3.7
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:9
Exact Mass:296.17763
MonoIsotopic Mass:296.17763
Topological Polar Surface Area:40.5
Heavy Atom Count:22
Formal Charge:0
Complexity:505
Isotope Atom Count:0
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:4
Effective Rotor Count:1.4
Conformer Sampling RMSD:0.6
CID Conformer Count:1

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