orchidosequinone

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:481-42-5

mdl number:mfcd00001682

einecs number:207-569-6

rtecs number:ql8500000

brn number:none

pubchem number:24898833

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):76-78

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

1 , acute toxicity: rat oral administrationld50: 65mg/kg, no details except lethal dose;

orally administered to miceld50: 16ug/kg, no details except lethal dose;

mouse transperitoneallyld50: 5mg/kg, no details except lethal dose;

2, reproductive toxicity: ratdoseoraltdlo: female pregnant 10 queen: 300mg/kgsex/duration, produced in the mother’s ovaries and fallopian tubes impact.

ratdoseoraltdlo: female pregnancy30 queen of heaven:100mg/kgsex/duration, which has an impact on mating performance.

rat doseoral tdlo: female pregnant 15 days later: 150mg/kgsex/ duration, affects the mother’s delivery.

rat doseoral tdlo: female pregnant 5-11 days later: 35mg/ kgsex/duration, causing miscarriage.

rat doseoral tdlo: female pregnancy 1-5 days later: 50mg/ kgsex/duration, affects preimplantation mortality;

dogdose transabdominal tdlo: male 30 days before mating: 300mg/kgsex/ duration, affecting the father’s testicles, epididymis, and sperm ducts;

rabbitdose oral tdlo: female 1 days before mating: 10mg/kgsex/ duration, affecting fertility.

3 , mutagenicity data: microorganismstest systematic mutation: bacteria –typhimuriumsalmonella:100 ug/plate;

microbial organisms testsystem mutation: escherichia coli:500umol/plate.

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:49.48

2、 molar volume（m³/mol)：138.9

3 , isotonic specific volume (90.2k):382.0

4、 surface tension（dyne/cm)：57.1

5、 polarizability(10^-24cm³）：19.61

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 0

5. number of tautomers: 14

6. topological molecule polar surface area 54.4

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 317

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

temperature-20store at ℃

synthesis method

none

purpose

none