emodin

Structural formula

Business number	05C9
Molecular formula	C15H10O5
Molecular weight	270.24
label	1,3,8-Trihydroxy-6-methylanthraquinone, Frangula-emodin, 6-Methyl-1,3,8-trihydroxyanthraquinone

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:518-82-1

MDL number:MFCD00001207

EINECS number:208-258-8

RTECS number:CB7920600

BRN number:1888141

PubChem ID:None

Physical property data

1. Characteristics: orange needle-like crystal

2. Density (g/ cm³,25/4): Undetermined

3. Relative vapor density (g/cm³,air=1): Undetermined

4. Melting point (ºC):256-257

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive index: Undetermined

8. Flash Point (ºF): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: Undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Soluble in ethanol, insoluble in water

Toxicological data

1. Acute toxicity: mice intraperitoneally LD50: 35mg/kg, causing gastrointestinal and other changes;

2. Mutagenicity data: MicroorganismsTESTSystem mutation: Bacteria–Salmonella typhimurium:50ug/plate;

MicroorganismTESTSystem mutation: Bacteria – Salmonella typhimurium: 2ug/plate;

Non-programDNA synthesisTEST system: rodent – rat liver: 10mg/L;

微 testTEST system: rodent – mouse lymphocyte: 60 umol/L ;

Form transformationTEST system: rodent – mouse fibroblast: 3mg/L;

Somatic mutations in mammalscellsTEST System: rodent – mouse mammary gland: 5mg/L;

Somatic mutations in mammalscellsTESTSystem: Rodents–Mouse Lymphocytes:55500 nmol/L;

微 testTESTSystem: Rodent – Hamster embryo:13750 ug/L;

Sister ChromatidsexchangeTESTSystem: Rodent–Hamster Ovary:5mg/L;

Somatic mutations in mammalscellsTESTSystem: rodents–Hamster Lung:10mg/L;

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index:69.13

2. Molar volume (m³/mol):170.6

3. Isotonic specific volume (90.2K):518.7

4. Surface tension (dyne/cm): 85.4

5. Polarizability（10^-24 cm³):27.40

Compute chemical data

1. Hydrophobic parameters Calculate the reference value (XlogP):2.7

2. Hydrogen Bonding Number of donors: 3

3. Hydrogen Bonding Number of receptors: 5

4. Rotatable Number of chemical bonds: 0

5, Number of tautomers:135

6. Topological molecules Polar surface area (TPSA):94.8

7. Heavy Atom Quantity: 20

8. Surface Charge ：0

9. Complexity ：434

10. Isotope atomic number:0

11. Determine the number of atomic stereocenters:0

12. Uncertain number of atomic stereocenters:0

13. Determine the number of stereocenters of chemical bonds:0

14. Uncertain number of chemical bond stereocenters:0

15. Number of covalent bond units: 1

Properties and stability

Orange needle-shaped crystal. Soluble in caustic alkali aqueous solution and sodium carbonate aqueous solution, and appears cherry red in ammonia solution.

Storage method

Stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Emodin is widely found in plant-based laxatives, such as In rhubarb rhizomes, buckthorn bark and root bark, and cassia seeds. Emodin can be extracted from rhubarb rhizomes. Emodin can also be prepared by synthesis, for example as 2- Methyl anthraquinone, or 3，5-Emodin can be produced by using dinitrobenzene anhydride and m-cresol as raw materials.

Purpose

This product can be used as a laxative. Although emodin It has purgative activity, but because it is easily destroyed by oxidation in the body, its purgative effect is actually very weak. If it is combined with sugar to form glycosides, it can exert a purgative effect. Emodin-1-O-β-D- Glucoside and emodin-8-O-β-D-Glucoside is the glycoside that combines emodin and glucose. The two are just in different binding positions and are present in rhubarb at the same time.

Resource:allhdi.com