sodium dehydrocholate
Structural formula
| Business number | 03WR |
|---|---|
| Molecular formula | C24H33NaO5 |
| Molecular weight | 424.51 |
| label |
sodium dehydrocholate, 3,7,12-Trioxo-5-beta-cholan-24-oicacimonosodiumsalt |
Numbering system
CAS number:145-41-5
MDL number:None
EINECS number:205-652-1
RTECS number:FZ2500000
BRN number:None
PubChem ID:None
Physical property data
1. Physical property data:
1. Characteristics: white flaky crystalline powder.
2. Melting point (℃): 198℃.
3. Solubility: Slightly soluble in water, chloroform, benzene, ether, soluble in alcohol, acetone and acetic acid.
Toxicological data
2. Toxicological data:
1, acute toxicity: rat oral LD50: 3755 mg/kg;
Rat abdominal cavity LD50: 1100 mg/kg;
Rat subcutaneous LD50: 2300 mg/kg;
Rat intravenous LD50: 887 mg/kg;
Mouse oral LD50: 2150 mg/kg;
Mouse abdominal cavity LD: 1480 mg/kg;
Mouse subcutaneous LD50: 1350 mg/kg;
Mouse intravenous LD50: 1100 mg/kg;
Rabbit vein LD50: 1 gm/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
None
Compute chemical data
4. Calculated chemical data:
1. Hydrophobic parameters Calculate reference value (XlogP）：2.6
2. Hydrogen Bonding Number of donors: 1
3. Hydrogen Bonding Number of receptors: 5
4. Rotatable Number of chemical bonds: 4
5. Topological molecules Polar surface area (TPSA）：88.5
6. Heavy atoms Quantity: 29
7. Surface charge ：0
8. Complexity ：756
3. Hydrogen Bonding Number of receptors: 5
4. Rotatable Number of chemical bonds: 4
5. Topological molecules Polar surface area (TPSA）：88.5
6. Heavy atoms Quantity: 29
7. Surface charge ：0
8. Complexity ：756
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
Save in a dry and cool place.
Synthesis method
None
Purpose
Digestive system drug.
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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
Save in a dry and cool place.
Synthesis method
None
Purpose
Digestive system drug.
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