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
• 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: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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