1,8-Dihydroxy-3-(hydroxymethyl)anthraquinone

Structural formula

Business number	052B
Molecular formula	C15H10O5
Molecular weight	270.24
label	1,8-Dihydroxy-3-(hydroxymethyl)anthraquinone, Aloe-emodin

• 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:481-72-1

MDL number:MFCD00017373

EINECS number:207-571-7

RTECS number:CB6712200

BRN number:2059062

PubChem ID:None

Physical property data

1. Character:Orange needle-shaped crystal

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

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

4. Melting point (ºC): 223-224

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. 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: Undetermined

Toxicological data

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

Microbial organisms TESTSystem mutation: Bacteria–Salmonella typhimurium:10 ug/plate;

Non-programDNA synthesisTESTSystem: rodent–Rat liver:10mg/L;

MicrotestTEST System: Rodents–Mouse lymphocytes: 20umol/L;

FormtransformationTEST System: Rodent–Mouse fibroblast: 3mg/L;

Mammalian somatic mutationscellsTEST system: rodent – mouse lymphocyte: 55500 nmol/L;

CytogeneticsanalysisTESTSystem: Rodent – Hamster Ovary: 18750ug/L;

Mammalian somatic mutationscellsTESTSystem: Rodent–Hamster lung: 10mg/L.

Ecological data

Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

Molecular structure data

1、 Molar refractive index:68.88

2、 Molar volume（ m³/mol)：169.7

3、 Isotonic specific volume (90.2K):520.5

4、 Surface tension（dyne/cm)：88.4

5、 Polarizability（10 ^-24cm³）： 27.30

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 24

6. Topological molecule polar surface area 94.8

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 421

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

2-8°C

Save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.

Synthesis method

None yet

Purpose

It has antibacterial effects and has inhibitory effects on staphylococci, streptococci, diphtheria, subtilis, dysentery and other bacilli. It also has a purgative effect and is used clinically as a laxative.