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Home> Hot Product Listed P   > Pregna-1,4-diene-3,20-dione,11,17,21-trihydroxy-6-methyl-, (6a,11b)-

Pregna-1,4-diene-3,20-dione,11,17,21-trihydroxy-6-methyl-, (6a,11b)-

CAS No.:83-43-2
EINECS(EC#):201-476-4
Molecular Weight:374.48
Molecular Formula:C22H30O5 (Products with the same molecular formula)
MOL File:83-43-2.mol
Names and Identifiers
Synonyms

M-PrednisolMedrolDuraloneMedorolMetrisone11b,17,21-Trihydroxy-6a-methylpregna-1,4-diene-3,20-dioneMetilbetasone6a-Methyl-11b,17a,21b-trihydroxy-1,4-pregnadiene-3,20-dioneMetastabPromacortineNSC 19987MethylprednisolonePrednolWyacortPregna-1,4-diene-3,20-dione,11b,17,21-trihydroxy-6a-methyl- (7CI,8CI)Suprametil6a-MethylprednisoloneMethylphenisoloneMedraloneBesoniaUrbasonUrbasonePregna-1,4-diene-3,20-dione,11,17,21-trihydroxy-6-methyl-, (6a,11b)-

Inchi
InChI=1/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
InChkey
VHRSUDSXCMQTMA-UHFFFAOYSA-N
Canonical Smiles
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
Isomers Smiles
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)
C)O)C)(C(=O)CO)O
Properties
Appearance
white to off-white crystalline powder
Density
1.28
Melting Point
228-237℃ (dec.)
Boiling Point
571.8 °C at 760 mmHg
Refractive Index
82 ° (C=1, Dioxane)
Flash Point
571.8 °C at 760 mmHg
Solubilities
Sparingly sol in alc, dioxane, methanol; slightly sol in acetone, chloroform; very slightly sol in ether.
In water, 1.20X10+2 mg/L at 25 deg C
Color/Form
Crystals
White to practically white crystalline powder
Storage temp
0-6°C
Spectral properties
Specific optical rotation: +83 deg at 20 deg C/D (dioxane); max absorption (95% ethanol): 243 nm (alpha(m)= 14,875)
Safety and Handling
Hazard Codes
Xi
Risk Statements
R36/37/38
Safety Statements
S22;S36
Safety
Moderately toxic by intraperitoneal route. A steroid hormone. Human systemic effects include arrhythmias, blood pressure lowering, heart rate changes, increased body temperature, pulse rate increase, respiratory depression. When heated to decomposition it emits acrid smoke and irritating fumes.
Formulations/Preparations
Oral: Tablets: 2 mg Medrol (scored), (Pfizer), 4 mg Medrol (scored), (Pfizer), Medrol Dosepak, (Pfizer), Meprolone Unipak, (Major), Methylprednisolone, (Barr), Methylprednisolone, (Par), Methylprednisolone, (Trigen); 8 mg Medrol (scored), (Pfizer), Methylprednisolone, (Par); 16 mg Medrol (scored), (Pfizer); 32 mg Medrol (scored), (Pfizer).
Parenteral: Injectable suspension: 20 mg/mL Depo-Medrol, (Pfizer); 40 mg/mL Depo-Medrol, (Pfizer), Methylprednisolone Acetate Injection, (Sicor), Methylprednisolone Acetate Injection, (Teva); 80 mg/mL Depo-Medrol, (Pfizer) Methylprednisolone Acetate Injection, (Sicor), Methylprednisolone Acetate Injection, (Teva). /Methylprednisolone acetate/
Parenteral: For injection: 40 mg (of methylprednisolone) A-methaPred ( with benzyl alcohol in Univial), (Hospira), Methylprednisolone Sodium Succinate Injection (with benzyl alcohol), (Abraxis) Solu-Medrol (with benzyl alcohol 8.8 mg in Act-O-Vial), (Pfizer); 125 mg (of methylprednisolone) A-methaPred (with benzyl alcohol in Univial), (Hospira), Methylprednisolone Sodium Succinate Injection (with benzyl alcohol), Abraxis Solu-Medrol (with benzyl alcohol 17.6 mg in Act-O-Vial), (Pfizer); 500 mg (of methylprednisolone) A-methaPred (with benzyl alcohol in Univial), (Hospira), A-methaPred ADD-Vantage, (Hospira) Solu-Medrol (with and without diluent containing benzyl alcohol 70.2 mg), (Pfizer); 1 g (of methylprednisolone) A-methaPred (with benzyl alcohol in Univial), (Hospira), A-methaPred ADD-Vantage, (Hospira), Methylprednisolone Sodium Succinate Injection (with benzyl alcohol), (Abraxis), Solu-Medrol (with benzyl alcohol 141 mg and with benzyl alcohol 66.8 mg in Act-O-Vial), (Pfizer); 2 g (of methylprednisolone) Solu-Medrol (with and without diluent containing benzyl alcohol 273 mg), (Pfizer). /Methylprednisolone sodium succinate/
Exposure Standards and Regulations
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl methylprednisolone approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl methylprednisolone acetate approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Methylprednisolone acetate/
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl methylprednisolone sodium succinate approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Methylprednisolone sodium succinate/
The Generic Animal Drug and Patent Restoration act requires that each sponsor of an approved animal drug must submit to the FDA certain information regarding patents held for the animal drug or its method of use. The Act requires that this information, as well as a list of all animal drug products approved for safety and effectiveness, be made available to the public. Methylprednisolone is included on this list.
Oral dosage form new animal drugs. Methylprednisolone tablets. ... For use in dogs and cats as an anti-inflammatory agent. ... Federal law restricts this drug to use by or on the order of a licensed veterinarian.
Implantation or injectable dosage form new animal drugs. Sterile methylprednisolone acetate suspension. ... Indications for use: Treatment of inflammation and related disorders in dogs, cats, and horses;1 treatment of allergic and dermatologic disorders in dogs and cats; and as supportive therapy to antibacterial treatment of severe infections in dogs and cats. ... Federal law restricts this drug to use by or on the order of a licensed veterinarian. /Methylprednisolone acetate/
A tolerance is established for negligible residues of methylprednisolone in milk at 10 parts per billion.
Specification

The Methylprednisolone?with cas registry number of 83-43-2 has?other registry numbers which are 121673-01-6 and 570-35-4. Its EINECS?registry number is 201-476-4. It belongs to the classes of Miscellaneous Biochemicals; Biochemistry; Hydroxyketosteroids; Steroids; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical is also known as Promacortine, Reactenol, Sieropresol, Solomet, Solu-medrol, Summicort; Suprametil.Its systematic name is called (6alpha,11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione. And its IUPAC name is also called(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one. It is white to off-white crystalline powder.

Physical properties about this chemical are:?(1)ACD/LogP: 1.99; (2) # of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 19.06; (6)ACD/BCF (pH 7.4): 19.06; (7)ACD/KOC (pH 5.5): 287.01; (8)ACD/KOC (pH 7.4): 287.01; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 61.83??2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 100.08 cm3; (15)Molar Volume: 291.4 cm3; (16)Surface Tension: 58.1 dyne/cm; (17)Density: 1.28 g/cm3; (18)Flash Point: 313.7 °C; (19)Enthalpy of Vaporization: 98.47 kJ/mol; (20)Boiling Point: 571.8 °C at 760 mmHg; (21)Vapour Pressure: 1.86E-15 mmHg at 25°C; (22)Refractive index: 82 ° (C=1, Dioxane); (23)Melting Point: 228-237°C.

Uses of?Methylprednisolone : this chemical can be used as a glucocorticoid. And it is used for rheumatoid arthritis, collagen diseases, allergic disease, ophthalmic disease, lymphatic leukemia, soft tissue inflammation and hemolytic anemia.

When you are using this chemical, please be cautious about it as the following:
Moderately toxic by intraperitoneal route. A steroid hormone. Human systemic effects include arrhythmias, blood pressure lowering, heart rate changes, increased body temperature, pulse rate increase, respiratory depression. When heated to decomposition it emits acrid smoke and irritating fumes.?Wear suitable protective clothing, gloves and eye/face protection when you are using it. Do not breathe dust.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?Store it at?temperature of 0-6°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1\C=C/[C@]4(/C(=C/1)[C@@H](C)C[C@@H]2[C@@H]4[C@@H](O)C[C@@]3([C@@](O)(C(=O)CO)CC[C@@H]23)C)C;
(2)InChI: InChI=1/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1;
(3)InChIKey: VHRSUDSXCMQTMA-PJHHCJLFBP

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 2292mg/kg (2292mg/kg) ? Drugs in Japan Vol. 6, Pg. 832, 1982.
rat LD50 oral > 4gm/kg (4000mg/kg) ? Drugs in Japan Vol. 6, Pg. 832, 1982.
women TDLo intravenous 20mg/kg/45M-C (20mg/kg) CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) Journal of Rheumatology. Vol. 13, Pg. 477, 1986.
women TDLo intravenous 60mg/kg/3D-I (60mg/kg) CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP

VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION
Annals of Internal Medicine. Vol. 99, Pg. 282, 1983.
women TDLo parenteral 2400ug/kg (2.4mg/kg) CARDIAC: CHANGE IN RATE

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
British Journal of Anesthesia. Vol. 69, Pg. 422, 1992.

Octanol/Water Partition Coefficient
log Kow = 1.82 (est)
Report

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
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Pfizer Ltd 2016
sanofi chimie 2017
more >
MSDS

Download/Modify | Technical supported by XiXisys.com. For US version, EU version (23 languages) and more, please refer to xixisys.com/en/sds/search

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name 6\u03b1-methylprednisolone

1.2 Other means of identification

Product number -
Other names (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

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

Reproductive toxicity, Category 1A

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

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

P314 Get medical advice/attention if you feel unwell.

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
6\u03b1-methylprednisolone 6\u03b1-methylprednisolone 83-43-2 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

no data available

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

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

5.2 Specific hazards arising from the chemical

no data available

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

Commercially available preparations of methylprednisolone should be stored at a temperature less than 40\u00b0C, preferably between 15-30\u00b0C; freezing of methylprednisolone acetate sterile suspension should be avoided. Unreconstituted methylprednisolone sodium succinate sterile powder and reconstituted solutions of the drug, and methylprednisolone sodium acetate solution for injection should be stored at a controlled room temperature of 20-25\u00b0C.

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 to off-white crystalline powder
Colour Crystals
Odour Odorless
Melting point/ freezing point 228-237\u00baC (dec.)
Boiling point or initial boiling point and boiling range 571.8\u00baC at 760 mmHg
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point no data available
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility no data available
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 3.92X10-14 mm Hg at 25\u00b0C (est)
Density and/or relative density 1.28
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

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat (Sprague-Dawley) oral (acute) > 2,000 mg/kg body weight
  • 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

no data available

12.3 Bioaccumulative potential

An estimated BCF of 41 was calculated for methylprednisolone(SRC), using a water solubility of 1.20X10+2 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC), provided the compound is not metabolized by the organism(SRC).

12.4 Mobility in soil

The Koc of methylprednisolone is estimated as 310(SRC), using a water solubility of 1.20X10+2 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methylprednisolone is expected to have moderate mobility in soil.

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: no data available IMDG: no data available IATA: no data available

14.2 UN Proper Shipping Name

ADR/RID: no data available
IMDG: no data available
IATA: no data available

14.3 Transport hazard class(es)

ADR/RID: no data available IMDG: no data available IATA: no data available

14.4 Packing group, if applicable

ADR/RID: no data available IMDG: no data available IATA: no data available

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
6\u03b1-methylprednisolone 6\u03b1-methylprednisolone 83-43-2 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 Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Not Listed.

16.Other information

Information on revision

Creation Date Aug 13, 2017
Revision Date Aug 13, 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.

Computational chemical data

Molecular Weight:374.4706 [g/mol]
Molecular Formula:C22H30O5
XLogP3:1.9
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:2
Tautomer Count:9
Exact Mass:374.209324
MonoIsotopic Mass:374.209324
Topological Polar Surface Area:94.8
Heavy Atom Count:27
Formal Charge:0
Complexity:754
Isotope Atom Count:0
Defined Atom Stereocenter Count:8
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:3
Feature 3D Ring Count:4
Effective Rotor Count:3.4
Conformer Sampling RMSD:0.8
CID Conformer Count:2

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