patulin

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:149-29-1

mdl number:mfcd00005858

einecs number:205-735-2

rtecs number:lv2625000

brn number:149675

pubchem number:24898227

physical property data

1. properties: white rhombus crystal. its structural formula is gentisol and benzoic acid.

2. melting point (ºc): 111

3. optical rotation: -6.2° (chloroform).

4. solubility: soluble in water and general organic solvents such as ether, acetic acid, ethyl ester, amyl acetate, etc.

5. boiling point (ºc): 513.7

6. flash point (ºc): 226.8

7. relative density (d²⁰

sup>₄₎ : 1.52

8. refractive index_(n²⁰_d) :1.603

toxicological data

2. toxicological data:

1. acute toxicity: rat oral ld50: 27790 ug/kg;

rat abdominal ld50: 4590 ug/kg;

rat subcutaneous ld50: 11 mg/kg;

rat intravenous ld50: 8570 ug/kg;

mouse oral ld50: 17 mg/kg ;

rabbit oral ld50: 1510 mg/kg;

mouse intraperitoneal ld50: 5 mg/kg;

mouse subcutaneous ld50: 10 mg/ kg.

ecological data

3. ecological data:

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

molecular structure data

5. molecular property data:

1. molar refractive index: 34.84

2. molar volume (cm³/mol): 101.3

3. isotonic specific volume (90.2k): 279.8

4. surface tension (dyne/cm): 58.0

5. polarizability (10^-24cm³): 13.80

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): -1

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 4

4. number of rotatable chemical bonds: 0

5. number of tautomers: none

6. topological molecule polar surface area 55.8

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 264

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 1

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

1. stable under normal temperature and pressure.

2. found in tobacco leaves.

storage method

store at -18ºc.

synthesis method

composed of many different species of the genus penicilliumproduced by ferment

purpose

broad-spectrum antibacterial and antifungal antibiotics, and has anti-tumor effects. it has a diuretic effect on cats. due to its high toxicity to humans, animals (mouse ld₅₀ intravenous injection 25-35mg/kg) and plants (1μg/m1), it is not used now.