digitoxin

structural formula

• 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:143-62-4

mdl number:mfcd00003687

einecs number:205-603-4

rtecs number:fh4975000

brn number:none

pubchem number:24894291

physical property data

1. physical property data:

1.character: columnar crystal

2.melting point (℃): 253

3.solubility soluble in ethanol, chloroform and acetone, slightly soluble in ethyl acetate, very slightly soluble in water and ether.

toxicological data

2. toxicological data:

1, acute toxicity: rat subcutaneous ld50: 16300 ug/kg;

���rat oral ld50: 26170 ug/kg;

mouse subcutaneous ld50: 11820 ug/kg；

mouse subcutaneous ld50: 1131 ug/kg.

ecological data

3. ecological data:

other harmful effect: this substance may be harmful to the environment, and special attention should be paid to water bodies.

molecular structure data

五 , molecular property data:

1. molar refractive index:102.68

2. molar volume (m³/ mol):304.0

3. isotonic specific volume (90.2k): 826.0

4. surface tension (dyne/cm): 54.4

5. polarizability（10^-24cm³):40.70

compute chemical data

4. calculated chemical data:

1. hydrophobic parameters calculate reference value (xlogp）：2.6

2. hydrogen bonding number of donors: 2

3. hydrogen bonding number of receptors: 4

4. rotatable number of chemical bonds: 1

5. topological molecules polar surface area (tpsa）：66.8

6. heavy atoms quantity: 27

7. surface charge ：0

8. complexity ：686

9. isotope atomic number:0

10. determine the number of atomic stereocenters:8

11. uncertain number of atomic stereocenters:0

12. determine the number of stereocenters of chemical bonds:0

13. uncertain number of chemical bond stereocenters:0

14. number of covalent bond units: 1

properties and stability

stable under normal temperature and pressure.

storage method

seal and store.

synthesis method

none

purpose

for biochemical research.

tom-alt: auto; tab-stops: list 36.0pt” align=left>10. determine the number of atomic stereocenters:8

11. uncertain number of atomic stereocenters:0

12. determine the number of stereocenters of chemical bonds:0

13. uncertain number of chemical bond stereocenters:0

14. number of covalent bond units: 1

properties and stability

stable under normal temperature and pressure.

storage method

seal and store.

synthesis method

none

purpose

for biochemical research.