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Aloe emodin structure
Aloe emodin structure

Aloe emodin

Iupac Name:1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
CAS No.: 481-72-1
Molecular Weight:270.24
Modify Date.: 2022-02-11 09:06
Introduction: Shows significant inhibitory activity against the P-388 leukemia in mice when administered as a suspension in acetone-Tween 80. Has a specific in vitro and in vivo antineuroectodermal tumor activity. Cathartic. View more+
1. Names and Identifiers
1.1 Name
Aloe emodin
1.2 Synonyms

1,8-dihydroxy-3-(hydroxymethyl)-10-anthracenedione 1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione 1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthraquinone 1,8-Dihydroxy-3-(hydroxymethyl)anthraquinone 1,8-dihydroxy-3-hydroxymethyl-anthraquinon 1,8-Dihydroxy-3-hydroxymethylanthraquinone 1H-Indazole-3-carboxylic acid,4,5,6,7-tetrahydro-, ethyl ester 3-Hydroxymethylchrysazin 3-HydroxyMethylchrysazine 9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)- Aloe-eModine, froM RheuM palMatuM Aloe-eModol Anthraquinone, 1,8-dihydroxy-3-(hydroxymethyl)- Diacerein IMpurity B NSC 38628 Rhabarberone

1.3 CAS No.
481-72-1
1.4 CID
10207
1.5 EINECS(EC#)
207-571-7
1.6 Molecular Formula
C15H10O5 (isomer)
1.7 Inchi
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
1.8 InChkey
YDQWDHRMZQUTBA-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
1.10 Isomers Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
2. Properties
3.1 Density
1.592
3.1 Melting point
223 - 224 oC
3.1 Boiling point
568.8 oC at 760 mmHg
3.1 Refractive index
1.746
3.1 Flash Point
311.9 oC
3.1 Vapour pressure
8.9E-14mmHg at 25°C
3.1 Precise Quality
270.05300
3.1 PSA
94.83000
3.1 logP
1.36550
3.1 Appearance
orange solid
3.2 Color/Form
Yellow powder
3.3 Physical
Solid
3.4 pKa
6.30±0.20(Predicted)
3.5 Stability
Hygroscopic
3.6 StorageTemp
2-8°C
3. Use and Manufacturing
4.1 Definition
ChEBI: A dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. Aloe emodinSupplier
4.2 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 27 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (96.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (96.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (92.59%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
4.3 Usage
Shows significant inhibitory activity against the P-388 leukemia in mice when administered as a suspension in acetone-Tween 80. Has a specific in vitro and in vivo antineuroectodermal tumor activity. Cathartic.
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S26;S36
5.1 WGK Germany
3
5.1 RTECS
CB6712200
5.1 Safety

Hazard Codes:?IrritantXi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS of Aloe-emodin (CAS NO.481-72-1): CB6712200

5.2 Specification

?Aloe-emodin (CAS NO.481-72-1), its Synonyms are 1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione ; 1,8-Dihydroxy-3-hydroxymethylanthraquinone ; 3-Hydroxymethylchrysazin ; Emodine ; Rhabarberone ; 9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)- (9CI) . It is orange solid.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

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

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

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

9. Other Information
9.0 Merck
14,306
9.1 BRN
2059062
9.2 Rhubarb
Rhubarb is a kind of commonly used traditional Chinese medicine. It was initially recorded in the "Shen Nong's Herbal Classic", low-grade product. It is recorded in every generations of Ancient herbal medicine. Rhubarb is the Polygonaceae plant rhubarb Rheum, Rheum tanguticum and the dried roots or rhizomes of medicinal rhubarb Rheum officinale Baill. It is mainly produced in Sichuan, Gansu, Qinghai and other places. Rhubarb has effects such as purge heating and intestine cleaning, blood cooling and detoxification effect, and blood stasis dredging and can be applied to the treatment of the internal heating and constipation, Indigestion, abdominal pain, diarrhea, heat jaundice, vomiting blood, red eyes, swollen throat, abdominal pain, appendicitis, carbuncle swollen boils, blood stasis amenorrhea, and bruises. It can also be applied to external treatment of fire burns, upper gastrointestinal bleeding and so on. We can apply it with raw use or wine-processing, wine steaming or fried carbon.
Rhubarb has inhibitory effect on most Gram-positive bacteria as well as some Gram-negative bacteria in vitro. Its main active ingredient is anthraquinone derivative with the aloe emodin, emodin and rhein yielding the best efficacy.
It has inhibition on the murine leukemia P388: people extracted rhein, emodin and aloe emodin from rhubarb. These three kinds of anthraquinone can all reduce the number of cancer cells and the amount of ascites in tumor mice with different extent, in which the effect of rhein is the most significant and the effect of aloe emodin is relatively poor; the effect is generally correlated with the prolonged survival period. Emodin, rhein has a strong inhibitory effect on the biosynthesis of DNA, RNA and protein while aloe emodin strong has a weak inhibitory effect.
Rheum officinale Baill
Figure 1 Rheum officinale Baill.
9.3 Chemical Properties
Orange Solid
9.4 Uses
Shows significant inhibitory activity against the P-388 leukemia in mice when administered as a suspension in acetone-Tween 80. Has a specific in vitro and in vivo antineuroectodermal tumor activity. Cathartic.
9.5 Definition
ChEBI: A dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe.
10. Computational chemical data
  • Molecular Weight: 270.24g/mol
  • Molecular Formula: C15H10O5
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.8
  • Exact Mass: 270.05282342
  • Monoisotopic Mass: 270.05282342
  • Complexity: 421
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 94.8
  • Heavy Atom Count: 20
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASgmAIwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgINjaCFRKAcUAk4BEImYfL7PSOwAADAAAYAACAAAYAADAAAAAAAAAAAA==
12. Realated Product Infomation