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119302-91-9 structure

Iupac Name:[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;bromide
CAS No.:119302-91-9
Molecular Weight:609.69
Molecular Formula:C39H23N3O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
InChkey
OYTJKRAYGYRUJK-FMCCZJBLSA-M
Canonical Smiles
CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
Isomers Smiles
CC(=O)O[C@H]1[C@H](CC2[C@@]1(CCC3C2CCC4[C@@]3(C[C@@H]([C@H](C4)O)
N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
Properties
Appearance
White to off white powder
Melting Point
162-164oC
Boiling Point
124 °C at 760 mmHg
Flash Point
396.5°C
Alpha
D20 +18.7° (c = 1.03 in CHCl3)
Solubility
In water, 3,700 mg/L at 20 deg C
Color/Form
Colorless liquid
Storage temp
2-8°C
Safety and Handling
Safety

The safety information of Cyclosarin (CAS NO.329-99-7):
A deadly poison by subcutaneous route. When heated to decomposition it emits toxic fumes of POx and F.
Health Hazard: Median lethal dose (mg-min/m3): 2500 by skin (vapor) or 350 (liquid); 35 inhaled. Median incapacitating dose: 25 inhaled. Eye/skin toxicity: Very high. Rate of action: Very rapid. Physiological action: Cessation of breath-death may follow. Detoxification rate: Low. (ANSER)

Toxicity

The toxicity of Cyclosarin (CAS NO.329-99-7):

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 subcutaneous 100ug/kg (0.1mg/kg)   Canadian Journal of Physiology and Pharmacology. Vol. 44, Pg. 745, 1966.
hamster LD50 subcutaneous 130ug/kg (0.13mg/kg)   Canadian Journal of Physiology and Pharmacology. Vol. 46, Pg. 109, 1968.
mouse LD50 subcutaneous 400ug/kg (0.4mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: COMA

GASTROINTESTINAL: NAUSEA OR VOMITING
Science Journal. Vol. 3(4), Pg. 33, 1967.
rabbit LD50 subcutaneous 100ug/kg (0.1mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

GASTROINTESTINAL: NAUSEA OR VOMITING

BEHAVIORAL: COMA
Science Journal. Vol. 3(4), Pg. 33, 1967.
rat LD50 intramuscular 80ug/kg (0.08mg/kg)   Pharmacology and Toxicology Vol. 84, Pg. 41, 1999.
rat LD50 subcutaneous 225ug/kg (0.225mg/kg)   Canadian Journal of Physiology and Pharmacology. Vol. 44, Pg. 745, 1966.

Cleanup Methods
Protection: Evacuation: Immediately isolate an area around any liquid or solid contamination for at least 700 feet in all directions. If possible, identify the agent and develop a downwind hazard diagram (see Table 3.2). Adjust the initial isolation distance as appropriate. Based on the type of release, amount of material aerosolized, persistence of the agent and local conditions (e.g., weather, population density, time of day), shelter in place until the initial cloud passes may be the most appropriate course of action since timely evacuation of the threatened downwind population may not be possible. Depending on the persistence of the agent and the potential for condensation of agent from the cloud, evacuation of the threatened population after passage of the initial cloud may be appropriate. /"G" Series Nerve Agents/
Fire Potential
Fire: "G" series Nerve Agents may be volatilized during a fire or be spread by efforts to extinguish the fire. Agents may be decomposed by heat to produce other toxic and/or corrosive gases. In addition, "G" series Nerve Agents may react with steam or water during a fire to produce toxic and/or corrosive vapors. Hydrogen produced by the action of the corrosive vapors on metals or other corrodible materials may be present. /"G" Series Nerve Agents/
Reactivities and Incompatibilities
Reactivity: Most of the "G" series Nerve Agents decompose slowly in water. Raising the pH increases the rate of decomposition significantly. Reaction with dry bleach may produce toxic gases. /"G" Series Nerve Agents/
Other Preventative Measures
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
Responders should be trained and appropriately attired before entering the Hot Zone. If the proper personal protective equipment (PPE) is not available, or if the rescuers have not been trained in its use, call for assistance in accordance with local Emergency Operational Guides (EOG). ... /in the decontamination zone, rescuers/ should continue to wear the same level of protection as required in the Hot Zone. /Nerve Agents/
Victims whose skin or clothing is contaminated with liquid nerve agent can contaminate rescuers by direct contact or through off-gassing vapor.... Before transport, all casualties must be decontaminated. ...Rapid decontamination is critical to prevent further absorption by the patient and to prevent exposure to others. Decontaminable gurneys and back boards should be used if possible when managing casualties in a contaminated area. ... All victims must be decontaminated properly before entering the Support Zone. /Nerve Agents/
If contaminated patients arrive at the Emergency Department, they must be decontaminated before being allowed to enter the facility. Decontamination can only take place inside the hospital if there is a decontamination facility with negative air pressure and floor drains to contain contamination. Personnel should wear the same level of protection required in the Hot Zone. /Nerve Agents/
Decontamination: Vapor: Casualties/personnel: Skin decontamination may not be necessary after exposure to vapor alone. If decontamination is deemed appropriate, wash the entire potentially exposed area with a bleach solution avoiding contact with sensitive areas such as the eyes. The bleach solution should be no less than one part household bleach in nine parts water. Rinse with copious amounts of water. In all cases, clothing should be removed because it may contain "trapped" vapor. Small Areas: Ventilation. In heavily contaminated areas, decontamination with copious amounts of aqueous sodium hydroxide solution (a minimum of 10 percent by weight) may be required. If sodium hydroxide solution is not available, then sodium carbonate may be used. Removal of porous material, including painted surfaces, that may have absorbed Nerve Agent vapor may be required as these materials could continue to re-release vapor after exposure has ceased. /"G" Series Nerve Agents/
Decontamination: Liquid: Casualties/personnel: Remove contaminated clothing immediately. Remove as much of the agent from the skin as fast as possible. Minimize spreading the agent during this process. Wash the entire potentially exposed area with a bleach solution avoiding contact with sensitive areas such as the eyes. The bleach solution should be no less than one part household bleach in nine parts water. Rinse with copious amounts of water. In all cases, clothing should be removed because it may contain "trapped" liquid or vapor. Small Areas: Puddles of liquid must be contained by covering with vermiculite, diatomaceous earth, clay, fine sand, sponges, or towels. Place the absorbed material into containers with a high density polyethylene liner. Decontaminate the area with copious amounts of aqueous sodium hydroxide solution (a minimum of 10 percent by weight). If sodium hydroxide solution is not available, then sodium carbonate may be used. Removal of porous material, including painted surfaces, that may have absorbed Nerve Agent liquid may be required as these materials could continue to re-release liquid and/or vapor after exposure has ceased. /"G" Series Nerve Agents/
Protective Equipment and Clothing
Nerve agent vapor is readily absorbed by inhalation and ocular contact and produces rapid local and systemic effects. The liquid is readily absorbed thorough the skin; however, effects may be delayed for several minutes to up to18 hours. Respiratory Protection: Pressure-demand, self-contained breathing apparatus (SCBA) is recommended in response situations that involve exposure to any nerve agent vapor or liquid. Skin Protection: Chemical-protective clothing and butyl rubber gloves are recommended when skin contact is possible because nerve agent liquid is rapidly absorbed through the skin and may cause systemic toxicity. /Nerve agents/
Recommendations for Personal Protective Equipment should be based on a site-based job hazard analysis of possible hazards including skin contact, air concentrations, heat stress, etc. All PPE should be used with appropriate additional administrative controls including medical surveillance, employee training, respirator fit-testing, and decontamination procedures to limit the potential for unforeseen adverse effects. /Nerve agents/ PPE Selection Guide for Emergency/Accident Responses Based Upon EPA's Acute Exposure Guideline Levels; One Time Emergency Exposure Not To Exceed 8 Hr Total Protection Required Maximum Time of Exposure and Concentration of GB (mg/cu m) -- Level D if no skin contact. General washable or disposable work clothing or coverall and boots and gloves for general purpose protection. If contact with liquid is possibility, butyl rubber or layered impervious clothing which has received material and construction performance testing against GB by the manufacturer, the government or a third party testing agency using any accepted protocol. -- Any concentration where no respirator required -- Level D if no splash or contact. If skin contact with liquid a possibility, boots and gloves mandatory, other chemical clothing as specified above based on hazard assessment. -- Any concentration requiring respirator because air level is less than 25 x 8 hr AEGL-1 but higher than AEGL-1 for stated duration -- (a) Any CBRN-approved or CWA tested Powered Air Purifying Loose Fitting Facepiece, hood or helmet and a NIOSH-approved CBRN filter or a combination organic vapor, acid gas, particulate cartridge.filter (b) Any CBRN-approved or CWA tested Continuous Flow respirator with a Loose Fitting Facepiece, hood or helmet. -- 30 min at ≤ 0.1(IDLH) or 1 hr at ≤ 0.07 or 4 hr at ≤ 0.035 or 8 hr at ≤ 0.025 -- Level D if no splash or contact hazard. If skin contact with liquid a possibility boots and gloves mandatory, other chemical clothing meeting above requirements based on hazard assessment. -- Air levels less than 50 x 8 hr AEGL-1 but greater than 25 x 8 hr AEGL-1 -- Any CBRN-approved or CWA tested Tight Fitting Air Purifying or Powered Air Purifying Full Facepiece. -- 30 min at ≤ 0.1 (IDLH) or 1 hr at ≤ 0.1 (IDLH) or 4 hr at ≤ 0.07 or 8 hr at ≤ 0.05 -- Skin Level A/B Protection... Skin contact more likely with higher air levels. Use standards described above for selection. -- Air greater than 50 x 8 hr AEGL-1 -- (a) Any CBRN-approved or CWA tested Self Contained Breathing Apparatus with a Full Facepiece operated in a Pressure Demand Mode (b) ANy CBRN-approved or CWA tested Supplied Air Respirator with a Full Facepiece operated in a Pressure Demand Mode with an Auxiliary Escape Bottle -- 8 hr >0.050
Personal Protective Requirements: "G" series Nerve Agents pose both a severe respiratory and severe contact hazard. Wear appropriate fully encapsulating protective gear with positive pressure self contained breathing apparatus (SCBA). Structural firefighters' protective clothing is recommended for fire situations only; it is not effective in spill or release events. Thickened agents pose a less significant vapor hazard but a much more significant contact hazard. /"G" Series Nerve Agents/
Octanol/Water Partition Coefficient
log Kow = 1.60 (est)
Disposal Methods
Principles and methods for destruction of chemical weapons: ... "Destruction of chemical weapons" means a process by which chemicals are converted in an essentially irreversible way to a form unsuitable for production of chemical weapons, and which in an irreversible manner renders munitions and other devices unusable as such. ? Each State Party shall determine how it shall destroy chemical weapons, except that the following processes may not be used: dumping in any body of water, land burial or open-pit burning. It shall destroy chemical weapons only at specifically designated and appropriately designed and equipped facilities. ? Each State Party shall ensure that its chemical weapons destruction facilities are constructed and operated in a manner to ensure the destruction of the chemical weapons; and that the destruction process can be verified under the provisions of this Convention.
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 119302-91-9 EC: ·ECHA C&L Inventory for CAS: CAS: 119302-91-9 EC:
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H331 Toxic if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

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

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/\u2026

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:609.69g/mol
  • Molecular Formula:C39H23N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:608.319
  • Monoisotopic Mass:608.319
  • Complexity:898
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:59A^2
  • Heavy Atom Count:39
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB/OAAAEAAAAAAAAAAAAAAAAeIAAAA8YMEAAAAAAGDAAAAAHgAACAAADzzhgAYCCAMABgCI ACDSCACAAAAAAAAIAAAIAAACEAIAgQAHQAAEAACQAAGQ0PIPgAAAAAAAAADQAAaAACAgAKAADAgA AA==
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