Patulin
Structural formula
| Business number | 03XP |
|---|---|
| Molecular formula | C7H6O4 |
| Molecular weight | 154.12 |
| label |
unfold penicillin, 4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one, Expansions, Clavatin |
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(n20D) :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.
