Basic information
- Name:
Sodium dehydrocholate
- CAS No.:
145-41-5
- Molecular Structure:
- Formula:
- C24H34O5.Na
- Molecular Weight:
- 425.57
- Synonyms:
- 5b-Cholan-24-oic acid,3,7,12-trioxo-, sodium salt (8CI);Dehydrocholic acid sodium salt (6CI);Biliron;Biliton;Carachol;Decholin sodium;Decholin sodium salt;Dehydrocholatesodium;Dilabil sodium;Dycholium;Sodium 3,7,12-triketocholanate;Sodium3,7,12-trioxo-5b-cholanate;
- EINECS:
- 205-652-1
- Melting Point:
- >300°C
- Boiling Point:
- 581.5°C at 760mmHg
- Flash Point:
- 319.5°C
- Solubility:
- H2O: 0.1 M at 20 °C, clear, colorless
- Hazard Symbols:
- Risk Codes:
- 22-37
- Safety Description:
- 22-36 Details
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Chemistry
IUPAC Name: Sodium 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
Synonyms of Sodium dehydrocholate (CAS NO.145-41-5): 5-Beta-Cholan-24-oic acid, 3,7,12-trioxo-, monosodium salt ; 5-Beta-Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt ; Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt, (5beta)-
Molecular Structure : 
Molecular Formula: C24H33NaO5
Molecular Weight: 424.51
CAS NO: 145-41-5
EINECS: 205-652-1
Flash Point: 319.5 °C
Enthalpy of Vaporization: 95 kJ/mol
Boiling Point: 581.5 °C at 760 mmHg
Vapour Pressure: 4.96E-15 mmHg at 25°C
Melting point: >300°C
Refractive index: 27 ° (C=5, H2O)
Solubility: H2O: 0.1 M at 20 °C, clear, colorless
H bond acceptors: 5
H bond donors: 1
Freely Rotating Bonds: 4
Polar Surface Area: 91.34 Å2
SMILES: [Na+].[O-]C(=O)CC[C@@H](C)[C@H]4CC[C@@H]3[C@]4(C)C(=O)C[C@H]1[C@H]3C(=O)C[C@@H]2CC(=O)CC[C@]12C
InChI: InChI=1/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1
InChIKey: FKJIJBSJQSMPTI-ALKJRUHFBQ
Std. InChI: InChI=1S/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1 Std. InChIKey: FKJIJBSJQSMPTI-CAOXKPNISA-M
Product Categories of Sodium dehydrocholate (CAS NO.145-41-5): Bile Acids;Biochemistry;Steroids
Uses
Sodium dehydrocholate (CAS NO.145-41-5) may help to reduce serum endotoxin of obstructive jaundice.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1480mg/kg (1480mg/kg) | Research Progress in Organic-Biological and Medicinal Chemistry. Vol. 2, Pg. 280, 1970. | |
| mouse | LD50 | intravenous | 1100mg/kg (1100mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Yonago Igaku Zasshi. Journal of the Yonago Medical Association. Vol. 25, Pg. 70, 1974. |
| mouse | LD50 | oral | 2150mg/kg (2150mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Yonago Igaku Zasshi. Journal of the Yonago Medical Association. Vol. 25, Pg. 70, 1974. |
| mouse | LD50 | subcutaneous | 1350mg/kg (1350mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Yonago Igaku Zasshi. Journal of the Yonago Medical Association. Vol. 25, Pg. 70, 1974. |
| rabbit | LDLo | intravenous | 1gm/kg (1000mg/kg) | CARDIAC: OTHER CHANGES BLOOD: OTHER CHANGES GASTROINTESTINAL: OTHER CHANGES | Zeitschrift fuer die Gesamte Experimentelle Medizin. Vol. 52, Pg. 779, 1926. |
| rat | LD50 | intraperitoneal | 1100mg/kg (1100mg/kg) | Chimica Therapeutica. Vol. 5, Pg. 188, 1970. | |
| rat | LD50 | intravenous | 887mg/kg (887mg/kg) | Research Progress in Organic-Biological and Medicinal Chemistry. Vol. 2, Pg. 280, 1970. | |
| rat | LD50 | oral | 3755mg/kg (3755mg/kg) | German Offenlegungsschrift Patent Document. Vol. 2630169, | |
| rat | LD50 | subcutaneous | 2300mg/kg (2300mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Yonago Igaku Zasshi. Journal of the Yonago Medical Association. Vol. 25, Pg. 70, 1974. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 22-37
R22: Harmful if swallowed.
R37: Irritating to respiratory system
Safety Statements: 22-36
S22: Do not breathe dust.
S36: Wear suitable protective clothing.
WGK Germany: 3
RTECS: FZ2500000
F: 3-9