chrysophanol

Structural formula

Business number	052C
Molecular formula	C15H10O4
Molecular weight	254.24
label	aloe emodin, 1,8-Dihydroxy-3-hydroxymethylanthraquinone, 1,8-Dihydroxy-3-methylanthraquinone

• 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:481-74-3

MDL number:MFCD00001208

EINECS number:207-572-2

RTECS number:CB6725000

BRN number:1252300

PubChem number:24853726

Physical property data

1. Character: Undetermined

2. Density (g/ m³,25/4℃): Undetermined

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

4. Melting point (ºC): 194-198

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

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash Point (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

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

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

12. Saturation 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: Undetermined

Toxicological data

Mutagenicity data: MicroorganismsTESTSystem mutation: Bacteria–Salmonella typhimurium:100 ug/plate;

Microbial organisms TESTSystem mutation: Escherichia coli:500ug/plate.

Ecological data

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

Molecular structure data

1、 Molar refractive index:67.25

2、 Molar volume（m³/mol)：172.2

3、 Isotonic specific volume (90.2K):503.5

4、 Surface tension（dyne/cm)：73.1

5、 Polarizability(10^-24cm³）：26.66

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 57

6. Topological molecule polar surface area 74.6

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 405

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Save in a sealed, ventilated, dry place to avoid contact with other oxides.

Synthesis method

None yet

Purpose

It has antibacterial effects on a variety of bacteria, can relieve coughs, promote intestinal movement, promote nerve excitement and muscle paralysis, and also has a significant inhibitory effect on melanoma in mice.