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Dioctyl sulfosuccinate sodium salt structure
Dioctyl sulfosuccinate sodium salt structure

Dioctyl sulfosuccinate sodium salt

Iupac Name:sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CAS No.: 577-11-7
Molecular Weight:444.559
Modify Date.: 2022-10-28 09:16
Introduction: Odorless colorless to white waxy solid. Sinks and mixes slowly with water. View more+
1. Names and Identifiers
1.1 Name
Dioctyl sulfosuccinate sodium salt
1.2 Synonyms

1,4-bis(2-ethylhexyl)sodiumsulfosuccinate AEROSOL OT Aerosol OT 100 Aerosol OT 75PG Aerosol OT 94 AEROSOL OTB Aerosol OT-S AEROSOL(R) OT AEROSOL(R) OT-100 AEROSOL(TM) OT Airrol CT 1 Airrol OP AOT Astrowet 608 Astrowet O 70PG Astrowet O 75 Bis(2-ethylhexyl) Sulfosuccinate Sodium Salt BIS(2-ETHYLHEXYL) SULFOSUCCINATE, SODIUM SALT Bis(2-ethylhexyl)sodium sulfosuccinate Bis(ethylhexyl) ester of sodium sulfosuccinic acid Butanedioic acid, 2-sulfo-, 1,4-bis(2-ethylhexyl) ester, sodium salt (1:1) colace coprol Di-(2-ethylhexyl) sodium sulfosuccinate Di(2-ethylhexyl)sulfosuccinic acid, sodium salt DIETHYLHEXYL SODIUM SULFOSUCCINATE Dioctyl ester of sodium sulfosuccinate Dioctyl sodium sulfosuccinate DIOX Docusate (Sodium) Docusate sodium Docusate sodium salt DOSS doxol Drewfax 007 DSS EINECS 209-406-4 Empimin OP 70 Empimin OT 75 Freetex OT Gemtex SC Gemtex SC 40 Genopur SB 1970J Geropon DOS Geropon SS-O 75 Geropon WT 27 Isoprotanc Jamylene KM 10-1610 Lankropol KO 2 Lumiten I-RA Lutensit A-BO Lutensit A-BOS Manoxol Manoxol OP Marlinat DF 8 MFCD00012455 Monawet M 085P Monawet MO 70 Monawet MO 70E Monawet MO 70R Neocol P Neocol YSK Neopelex OTP nevax Newcol 290M Newcol 291EG Newcol 291M Newkalgen EP 60P Newkalgen EP 70G Nikkol OTP 100 Nikkol OTP 100S Nikkol OTP 75 NK-EP 70G Nonit Octowet Pelex OT Pelex OT-P Pentex 99 Persol KMN 3 Pionin A 51B Rapisol A 30 Rapisol A 80 Rapisol B 30 Rapisol B 80 Rapisol B 90 revac Rewopol SBDO 70 Sanmorin OT 70N Sanseparer 100 sbo Sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxo-2-butanesulfonate Sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate sodium bis(2-ethylhexyl) sulfosuccinate Sodium Di(2-ethylhexyl) Sulfosuccinate sodium dioctyl sulfosuccinate Sodium Docusate Solovet Solusol Spilon 8 Succinate STD Sulfobutanedioic acid 1,4-bis(2-ethylhexyl) ester sodium salt Sulfosuccinic Acid 1,4-Bis(2-ethylhexyl) Ester S-Sodium Salt Sulfosuccinic acid, dioctyl ester, sodium salt Sunnol LDF 110 Surfonic DOS 75PG sv102 Triton GR 5 Triton GR 5M Triton GR 7M Triton GR 7ME Valsol OT Warcowet 060

1.3 CAS No.
577-11-7
1.4 CID
23673837
1.5 EINECS(EC#)
209-406-4
1.6 Molecular Formula
C20H37NaO7S (isomer)
1.7 Inchi
InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
1.8 InChkey
APSBXTVYXVQYAB-UHFFFAOYSA-M
1.9 Canonical Smiles
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
1.10 Isomers Smiles
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
2. Properties
3.1 Density
1.1
3.1 Melting point
153-157℃
3.1 Boiling point
82.7°C
3.1 Flash Point
199 C
3.1 Precise Quality
444.21600
3.1 PSA
118.18000
3.1 logP
4.89030
3.1 Solubility
1.5 g/100 mL (25 oC)
3.2 AnalyticLaboratory Methods
COMPLEX FROM COMBINING NA DIOCTYLSULFOSUCCINATE & HEAVY METAL, EG CU, IS ADSORBED ON ION EXCHANGER, ELUTED & DETERMINED BY SPECTROPHOTOMETRY @ 324.8 NM.
3.3 Appearance
white solid
3.4 Storage
Hygroscopic. Ambient temperatures.
3.5 Chemical Properties
white solid, often supplied as an aqueous solution
3.6 Color/Form
WHITE, WAX-LIKE SOLID
3.7 Decomposition
WHEN HEATED TO DECOMP, EMITS TOXIC FUMES.
3.8 Odor
CHARACTERISTIC ODOR
3.9 Physical
DIOCTYL SODIUM SULFOSUCCINATE; is an odorless colorless to white waxy solid. Sinks and mixes slowly with water;. (USCG, 1999)
3.10 Water Solubility
1.5 g/100 mL (25 oC)
3.11 Stability
Stable. Combustible. Incompatible with strong oxidizing agents.
3.12 StorageTemp
Inert atmosphere,Room Temperature
3.13 Surface Tension
(DYNES/CM) IN WATER; @ 25 DEG: 62.8% (0.001%); 28.7 (0.1%); 26.0 (1.0%)
3. Use and Manufacturing
4.1 General Description
Odorless colorless to white waxy solid. Sinks and mixes slowly with water.
4.2 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 4125 companies from 28 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 14 of 4125 companies. For more detailed information, please visit ECHA C&L website

Of the 27 notification(s) provided by 4111 of 4125 companies with hazard statement code(s):

H302 (20.58%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (98.83%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (74.34%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (26.68%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P310, P321, P330, P332+P313, P337+P313, P362, and P501
4.3 Methods of Manufacturing
PREPD BY REACTION OF APPROPRIATE ALCOHOL WITH MALEIC ANHYDRIDE; FOLLOWED BY ADDITION OF SODIUM BISULFITE;: JAEGER, US PATENTS 2.028,091; 2,176,423 (1936, 1939, BOTH TO AMERICAN CYANAMID).
4.4 Produe Method
Maleic anhydride is treated with 2-ethylhexanol to produce dioctylmaleate, which is then reacted with sodium bisulfite.
4.5 Purification Methods
Dissolve it in MeOH and the inorganic salts which precipitate are filtered off. Water is added and the solution is extracted several times with hexane. The residue is evaporated to one-fifth its original volume, *benzene is added and azeotropic distillation is continued until no water remains. The solvent is evaporated. The white residual solid is crushed and dried in vacuo over P2O5 for 48hours [El Seoud & Fendler J Chem Soc, Faraday Trans 1 71 452 1975]. [Beilstein 4 IV 114.] It solubilises major myelin trans membrane proteolipids, and forms reverse micelles in hydrocarbon solvents.
4.6 Usage
dioctyl sodium sulfosuccinate is a mild surfactant used as a cleans ing agent.
4. Safety and Handling
5.1 Symbol
GHS05;
5.1 Hazard Codes
Xn
5.1 Signal Word
DANGER
5.1 Risk Statements
R22;R36/37/38
5.1 Safety Statements
S26;S37/39
5.1 Fire Hazard
Behavior in Fire: Causes foaming and spreading of water. Assists in putting out fires by water.
5.2 Hazard Declaration
H315; H318
5.2 DisposalMethods
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.
5.3 RIDADR
25kgs
5.3 Safety Profile
Poison by intravenous route. Moderately toxic by ingestion and intraperitoneal routes. A skin and severe eye irritant. See also ESTERS. When heated to decomposition it emits toxic fumes of SOxand Na2O.
5.4 Caution Statement
P280-P305 + P351 + P338 + P310
5.4 Formulations/Preparations
DRUG IS SUPPLIED AS 50-, 60-, & 100-MG CAPSULES & TABLETS, AS 250- & 300 MG CAPSULES, IN SOLN FOR ORAL ADMIN (10 & 50 MG/ML), & AS SYRUP (4 MG/ML).
GRADE: NF; FCC
AVAILABLE AS WAX-LIKE SOLID, USUALLY IN ROLLS OF TISSUE-THIN MATERIAL; ALSO AS 50-75% SOLN IN VARIOUS SOLVENTS.
5.5 Incompatibilities
Electrolytes, e.g. 3% sodium chloride, added to aqueous solutionsof docusate sodium can cause turbidity. However, docusatesodium possesses greater tolerance to calcium, magnesium, andother polyvalent ions than do some other surfactants. Docusatesodium is incompatible with acids at pH 10.
5.6 WGK Germany
2
5.6 RTECS
WN0525000
5.6 Sensitive
Hygroscopic
5.7 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
WN0525000
CHEMICAL NAME :
Succinic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester, sodium salt
CAS REGISTRY NUMBER :
577-11-7
LAST UPDATED :
199710
DATA ITEMS CITED :
17
MOLECULAR FORMULA :
C20-H38-O7-S.Na
MOLECULAR WEIGHT :
445.63
WISWESSER LINE NOTATION :
2Y2&3OVYSWQ1VO3Y2&2 &-NA-

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 82,377,1944
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
AROPAW Archives of Ophthalmology (Chicago). (AMA, 535 N. Dearborn St., Chicago, IL 60610) New series: V.1-44(3), 1929-50; V.64- 1960- Volume(issue)/page/year: 34,99,1945
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 38,428,1949 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1900 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JSCCA5 Journal of the Society of Cosmetic Chemists. (Soc. of Cosmetic Chemists, 1995 Broadway, Suite 1701, New York, NY 10023) V.1- 1947- Volume(issue)/page/year: 13,469,1962
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
590 mg/kg
TOXIC EFFECTS :
Vascular - structural changes in vessels
REFERENCE :
BCTKAG Bromatologia i Chemia Toksykologiczna. (Ars Polona, POB 1001, 00-068 Warsaw 1, Poland) V.4- 1971- Volume(issue)/page/year: 7,161,1974
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2643 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity)
REFERENCE :
DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 1,89,1977/1978
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
60 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 38,428,1949 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
42 gm/kg/12W-C
TOXIC EFFECTS :
Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Metabolism (Intermediary) - lipids including transport
REFERENCE :
BCTKAG Bromatologia i Chemia Toksykologiczna. (Ars Polona, POB 1001, 00-068 Warsaw 1, Poland) V.4- 1971- Volume(issue)/page/year: 9,159,1976
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
12 gm/kg/30D-I
TOXIC EFFECTS :
Related to Chronic Data - death
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 38,428,1949
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
84 mg/kg/24W-I
TOXIC EFFECTS :
Behavioral - food intake (animal) Gastrointestinal - hypermotility, diarrhea Related to Chronic Data - death
REFERENCE :
JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 25,175,1943 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
8820 mg/kg
SEX/DURATION :
multigeneration
TOXIC EFFECTS :
Reproductive - Effects on Newborn - other postnatal measures or effects
REFERENCE :
FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 15,53,1990 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83280 No. of Facilities: 3817 (estimated) No. of Industries: 53 No. of Occupations: 74 No. of Employees: 45527 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83280 No. of Facilities: 11668 (estimated) No. of Industries: 95 No. of Occupations: 100 No. of Employees: 180694 (estimated) No. of Female Employees: 49329 (estimated)
5. MSDS

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

7. Synthesis Route
577-11-7Total: 1 Synthesis Route
8. Precursor and Product
precursor:
142-16-5
142-16-5
9. Other Information
9.0 Usage
Wetting and solubilizing agent.Dioctyl sulfosuccinate sodium salt is used as a surfactant, wetting agent and in the preparation of reverse micelles. It is utilized in electrophoresis detection of natural and synthetic estrogens. It also finds use in the drug, cosmetics, food industry and as a laxative to treat constipation. Further, it is used as a food additive, emulsifier and dispersant. It plays an important role as an excipient in the production of tablets and suspensions.
9.1 Merck
14,3401
9.2 BRN
4117588
9.3 Chemical Properties
white solid, often supplied as an aqueous solution
9.4 Chemical Properties
Docusate sodium is a white or almost white, waxlike, bitter tasting, plastic solid with a characteristic octanol-like odor. It is hygroscopic and usually available in the form of pellets, flakes, or rolls of tissuethin material.
9.5 Uses
dioctyl sodium sulfosuccinate is a mild surfactant used as a cleans ing agent.
9.6 Uses
Dioctyl sulfosuccinate sodium salt is a wetting and emulsifying agent that is slowly soluble in water, having a solubility of 1 g in 70 ml of water. It functions as a wetting agent in fumaric acid-containing powdered fruit drinks to help the acid dissolve in water. It is used as a stabilizing agent on gums at not more than 0.5% by weight of the gum. It is used as a flavor potentiator in canned milk where it improves and maintains the flavor of the sterilized milk during storage. It also functions as a processing aid in the manufacture of unrefined sugar. It is also termed sodium dioctylsulfosuccinate.
9.7 Uses
Sodium salt of Docusate, used for the treatment of constipation, acting as a laxative or stool softener. Also used in the synthesis of electrospun fibres for tailored and controlled antibiotic drug release.
9.8 Uses
Forms reverse micelles in hydrocarbon solvents; Suitable for the solubilization of the major myelin transmembrane proteolipid
9.9 Uses
anticholinergic, treatment of motion sickness
9.10 Production Methods
Maleic anhydride is treated with 2-ethylhexanol to produce dioctyl maleate, which is then reacted with sodium bisulfite.
9.11 Brand name
Colace (Roberts Pharmaceutical); Correctol Stool Softener Laxative (Schering-Plough HealthCare); Dialose (Johnson & Johnson-Merck Consumer); Doxinate (Hoechst-Roussel); D-S-S (Parke-Davis); Modane Soft (Savage); Molofac (Bristol-Myers Squibb).
9.12 General Description
Odorless colorless to white waxy solid. Sinks and mixes slowly with water.
9.13 Air & Water Reactions
Mixes slowly with water.
9.14 Reactivity Profile
Docusate sodium causes foaming and spreading of water. Assists in putting out fires by water. [USCG, 1999].
9.15 Health Hazard
Liquid is strong irritant to eye and may irritate skin by removing natural oils. Ingestion causes diarrhea and intestinal bloating.
9.16 Fire Hazard
Behavior in Fire: Causes foaming and spreading of water. Assists in putting out fires by water.
9.17 Pharmaceutical Applications
Docusate sodium and docusate salts are widely used as anionic surfactants in pharmaceutical formulations. Docusate sodium is mainly used in capsule and direct-compression tablet formulations to assist in wetting and dissolution.
9.18 Safety Profile
Poison by intravenous route. Moderately toxic by ingestion and intraperitoneal routes. A skin and severe eye irritant. See also ESTERS. When heated to decomposition it emits toxic fumes of SOx and Na2O.
9.19 Safety
Docusate salts are used in oral formulations as therapeutic agents for their fecal softening and laxative properties. As a laxative in adults, up to 500mg of docusate sodium is administered daily in divided doses; in children over 6 months old, up to 75 mg in divided doses is used. The quantity of docusate sodium used as an excipient in oral formulations should therefore be controlled to avoid unintended laxative effects. Adverse effects associated with docusate sodium include diarrhea, nausea, vomiting, abdominal cramps, and skin rashes. As with the chronic use of laxatives, the excessive use of docusate sodium may produce hypomagnesemia.
Docusate salts are absorbed from the gastrointestinal tract and excreted in bile; they may cause alteration of the gastrointestinal epithelium. The gastrointestinal or hepatic absorption of other drugs may also be affected by docusate salts, enhancing activity and possibly toxicity. Docusate sodium should not be administered with mineral oil as it may increase the absorption of the oil.
LD50 (mouse, IV): 0.06 g/kg
LD50 (mouse, oral): 2.64 g/kg
LD50 (rat, IP): 0.59 g/kg
LD50 (rat, oral): 1.9 g/kg
9.20 storage
Docusate sodium is stable in the solid state when stored at room temperature. Dilute aqueous solutions of docusate sodium between pH 1–10 are stable at room temperature. However, at very low pH (<1) and very high pH (>10) docusate sodium solutions are subject to hydrolysis.
The solid material is hygroscopic and should be stored in an airtight container in a cool, dry place.
9.21 Purification Methods
Dissolve it in MeOH and the inorganic salts which precipitate are filtered off. Water is added and the solution is extracted several times with hexane. The residue is evaporated to one-fifth its original volume, *benzene is added and azeotropic distillation is continued until no water remains. The solvent is evaporated. The white residual solid is crushed and dried in vacuo over P2O5 for 48hours [El Seoud & Fendler J Chem Soc, Faraday Trans 1 71 452 1975]. [Beilstein 4 IV 114.] It solubilises major myelin trans membrane proteolipids, and forms reverse micelles in hydrocarbon solvents.
9.22 Incompatibilities
Electrolytes, e.g. 3% sodium chloride, added to aqueous solutions of docusate sodium can cause turbidity. However, docusate sodium possesses greater tolerance to calcium, magnesium, and other polyvalent ions than do some other surfactants. Docusate sodium is incompatible with acids at pH < 1 and with alkalis at pH > 10.
9.23 Regulatory Status
GRAS listed. Included in the FDA Inactive Ingredients Database (IM injections; oral capsules, suspensions, and tablets; also topical formulations). Included in nonparenteral medicines licensed in the UK. Included in the Canadian List of Acceptable Non-medicinal Ingredients.
10. Computational chemical data
  • Molecular Weight: 444.559g/mol
  • Molecular Formula: C20H37NaO7S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 444.21576897
  • Monoisotopic Mass: 444.21576897
  • Complexity: 546
  • Rotatable Bond Count: 18
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 118
  • Heavy Atom Count: 29
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 3
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADcfB4OCBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADQCkwAKCCAAABAIIAACQCHBAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAHDwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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12. Realated Product Infomation