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.