577-11-7 structure, C20H37NaO7S

Docusate sodium

CAS No.

577-11-7

Formula:

C20H37NaO7S

Basic Info

Docusate, also known as docusate salts or dioctyl sulfosuccinate, is a laxative used to treat constipation. It is considered a good choice in children who have hard feces. For constipation due to the use of opiates it may be used with a stimulant laxative. It can be taken by mouth or rectally. Usually it works in one to three days.
Side effects are uncommon. Rarely there may be abdominal cramps or diarrhea. Long term use may cause poor bowel function. Docusate is acceptable during pregnancy and breastfeeding. It is a laxative of the stool softener type and works by allowing more water to be absorbed by the feces. It typically comes in the form of a sodium, calcium, or potassium salts.
It is on the World Health Organization's List of Essential Medicines, the most important medications needed in a basic health system. It is available as a generic medication and is not very expensive. In the United States one hundred doses are about 14 USD. Dioctyl sodium sulfosuccinate is also used as a food additive, emulsifier, dispersant, and wetting agent, among others.

Formula
C20H37NaO7S
Molecular Weight
444.558
Exact Mass
444.216
LogP
4.8903
PSA
118.18
Synonyms

coprol

Bis(2-ethylhexyl) sodium sulfosuccinate

doxol

sv102

revac

sodium dioctyl sulfosuccinate

nevax

DSS

AOT

DOSS

colace

sbo

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Properties

Appearance & Physical State
white solid
Density
1.1
Melting Point
153-157ºC
Flash Point
199ºC
Water Solubility
1.5 g/100 mL (25 ºC)
Stability
Stable. Combustible. Incompatible with strong oxidizing agents.
Storage Condition
2-8ºC

Safety Info

RTECS
WN0525000
Safety Statements
S26-S37/39
WGK Germany
2
Risk Statements
R22; R36/37/38
HS Code
2914509090
Caution Statement
P280; P305 + P351 + P338
Hazard Codes
Hazard Declaration
Caution Statement

MSDS

SDS 1.0
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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 Docusate sodium

1.2 Other means of identification

Product number -
Other names sbo

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Finishing agents,Intermediates,Processing aids, not otherwise listed,Surface active agents
Uses advised against no data available

1.4 Supplier's details

Company MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
Xuhui District, Shanghai, China
Telephone +86(21)64956998
Fax +86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-400-6021-666
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

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

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
Docusate sodium Docusate sodium 577-11-7 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

Liquid is strong irritant to eye and may irritate skin by removing natural oils. Ingestion causes diarrhea and intestinal bloating. (USCG, 1999)

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

Minimum/Potential Fatal Human Dose

3. 3= MODERATELY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) 0.5-5 G/KG, BETWEEN 1 OZ & 1 PINT FOR 70 KG PERSON (150 LB).

Absorption, Distribution and Excretion

...DRUG IS ABSORBED FROM GI TRACT & IS EXCRETED IN SIGNIFICANT CONCN IN BILE.

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

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

5.2 Specific hazards arising from the chemical

Behavior in Fire: Causes foaming and spreading of water. Assists in putting out fires by water. (USCG, 1999)

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

Capsules of the docusate salts should be stored in tight containers at 15-30 degrees C; docusate sodium solution should be stored in tight containers, and docusate sodium syrup should be stored in tight, light-resistant containers.

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 white solid
Colour WHITE, WAX-LIKE SOLID
Odour CHARACTERISTIC ODOR
Melting point/ freezing point 58°C(lit.)
Boiling point or initial boiling point and boiling range 142°C
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 29°C(lit.)
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility In water:1.5 g/100 mL (25 ºC)
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure no data available
Density and/or relative density 1.1
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 IN ACID & NEUTRAL SOLN; HYDROLYZES IN ALKALINE SOLN

10.3 Possibility of hazardous reactions

DIOCTYL SODIUM SULFOSUCCINATE causes foaming and spreading of water. Assists in putting out fires by water. (USCG, 1999).

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

WHEN HEATED TO DECOMP, EMITS TOXIC FUMES.

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • 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

no data available

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: no data available
  • 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

In a river die-away screen test of river water, bis(2-ethylhexyl)sodium sulfosuccinate biodegraded 95% (12 days), 91% (12 days), 91% (17 days), 97.3% (6 days), and 97.7% (3 days), at concentrations of 12.9, 4.5, 3.3, 11.3, and 12.9 ppm, respectively, with a lag period of 6 days(1). This study also conducted a sterile control in which there was 9% loss of bis(2-ethylhexyl)sodium sulfosuccinate(1). A BOD test of aerobic activated sludge biodegraded bis(2-ethylhexyl)sodium sulfosuccinate 80-95% after 8 hours from initial concentrations of 2-13 ppm with a 5-7 week lag(2). This same study tested sewage in the same manner and obtained 60-80% biodegradation of bis(2-ethylhexyl)sodium sulfosuccinate after a 3-9 week lag(2). A study using DOC found that bis(2-ethylhexyl)sodium sulfosuccinate (40 ppm) biodegraded 83% after 20 days in aerobic sewage(3). In an aerobic closed bottle screening study using activated sludge and soil inoculum, 100 mg/l bis(2-ethylhexyl)sodium sulfosuccinate had a 4 week theoretical BOD of 0-9%(4). With 1 mg added to 10 ml sediment, bis(2-ethylhexyl)sodium sulfosuccinate biodegraded 55-94% in river sediments, 8% in sand, and 13% in clay after 3 days(5).

12.3 Bioaccumulative potential

Based upon an experimental water solubility of 71,000 mg/l(1), the BCF of bis(2-ethylhexyl)sodium sulfosuccinate can be estimated to be approximately 1.13 from a regression-derived equation(2). The BCF for bis(2-ethylhexyl) sodium sulfosuccinate has also been experimentally determined to be <0.9 at 0.5 mg/l and < 9.3 at 0.05 mg/l for a 6 week duration(1). Based on these BCF values, bioconcentration is not expected to be an important fate process(SRC).

12.4 Mobility in soil

Using a structure estimation method based on molecular connectivity indexes, the Koc for bis(2-ethylhexyl) sodium sulfosuccinate can be estimated to be about 1041(1). The Koc for bis(2-ethylhexyl) sodium sulfosuccinate can be estimated to be about 9.37 based on an estimated water solubility of 71000 mg/L(3) and a regression derived equation(2). According to a suggested classification scheme(4), these estimated Koc values suggest that bis(2-ethylhexyl) sodium sulfosuccinate soil mobility is low to very high.

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: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

14.2 UN Proper Shipping Name

ADR/RID: unknown
IMDG: unknown
IATA: unknown

14.3 Transport hazard class(es)

ADR/RID: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

14.4 Packing group, if applicable

ADR/RID: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

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
Docusate sodium Docusate sodium 577-11-7 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) Listed.
Vietnam National Chemical Inventory Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) 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.
MSDS
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Name: Dioctyl sulfosuccinate sodium salt 96% Material Safety Data Sheet
Synonym: Dioctyl sodium sulfosuccinate; bis(2-ethylhexyl)sulfosuccinic acid sodium sal
CAS: 577-11-7
Section 1 - Chemical Product   MSDS Name:Dioctyl sulfosuccinate sodium salt 96% Material Safety Data Sheet
Synonym:Dioctyl sodium sulfosuccinate; bis(2-ethylhexyl)sulfosuccinic acid sodium sal

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
577-11-7 Dioctyl sodium sulfosuccinate 100 209-406-4
Hazard Symbols: XN C
Risk Phrases: 22 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. Causes burns.Corrosive.
Potential Health Effects
Eye:
Causes severe eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause burns to the digestive tract. May be harmful if swallowed.
Inhalation:
Inhalation of dust may cause respiratory tract irritation.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
Wear appropriate protective clothing to prevent contact with skin and eyes. Wear a self-contained breathing apparatus (SCBA) to prevent contact with thermal decomposition products. This material in sufficient quantity and reduced particle size is capable of creating a dust explosion.
Extinguishing Media:
For small fires, use water spray, dry chemical, carbon dioxide or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Do not ingest or inhale.
Storage:
Store in a tightly closed container. Keep from contact with oxidizing materials. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep away from acids. Keep away from strong bases.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 577-11-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: white
Odor: characteristic odor.
pH: Not available.
Vapor Pressure: Negligible.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 153.00 - 157.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Slightly soluble.
Specific Gravity/Density:
Molecular Formula: C20H37O7SNa
Molecular Weight: 444.55

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable.
Conditions to Avoid:
Dust generation, strong acids, strong oxidants, bases.
Incompatibilities with Other Materials:
Strong acid, strong bases and strong oxidizers.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide, sodium oxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 577-11-7: WN0525000 LD50/LC50:
CAS# 577-11-7: Draize test, rabbit, eye: 250 ug Mild; Draize test, rabbit, eye: 1% Severe; Draize test, rabbit, skin: 10 mg/24H Moderate; Oral, mouse: LD50 = 2643 mg/kg; Oral, rat: LD50 = 1900 mg/kg.
Carcinogenicity:
Dioctyl sodium sulfosuccinate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN C
Risk Phrases:
R 22 Harmful if swallowed.
R 34 Causes burns.
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 577-11-7: 2
Canada
CAS# 577-11-7 is listed on Canada's DSL List.
CAS# 577-11-7 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 577-11-7 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

NMR Spectrum 1H NMR : 400 MHz in CDCl3
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IR Spectrum IR : KBr disc
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Synthesis Route

1.Synthesis Route

Precursor

Related Compound Information