Basic information
- Name:
Dehydrocholic acid
- CAS No.:
81-23-2
- Molecular Structure:
- Formula:
- C24H34O5
- Molecular Weight:
- 402.53 .
- Synonyms:
- 5b-Cholan-24-oic acid,3,7,12-trioxo- (8CI);3,7,12-Tri-keto-5b-Cholan-24-oic acid;3,7,12-Triketo-5b-cholanic acid;3,7,12-Triketocholanic acid;3,7,12-Trioxo-5b-cholan-24-oic acid;3,7,12-Trioxo-5b-cholanic acid;3,7,12-Trioxocholanic acid;Acolen;Bilidren;Bilostat;Cholagon;Cholan DH;Cholepatin;Cholic acid, dehydro-;Cholimed;Chologon;DHC;Decholin;Dehychol;Dehycon;
- EINECS:
- 201-335-7
- Density:
- 1.172 g/cm3
- Melting Point:
- 238-240 °C
- Boiling Point:
- 581.5 °C at 760 mmHg
- Flash Point:
- 319.5 °C
- Solubility:
- 10 mg/mL in ethanol
- Appearance:
- white to off-white amorphous powder
- Safety Description:
- 24/25 Details
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Chemistry
IUPAC Name: (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic Acid
Formula: C24H34O5
Molecular weight: 402.52 g/mol
The Molecular Structure of Dehydrocholic acid (CAS NO.81-23-2):
Density: 1.172 g/cm3
Melting Point: 238-240 °C
Flash Point: 319.5 °C
Boiling Point: 581.5 °C at 760 mmHg
Index of Refraction: 1.534
Molar Refractivity: 106.86 cm3
Molar Volume: 343.3 cm3
Surface Tension: 45.4 dyne/cm
Enthalpy of Vaporization: 95 kJ/mol
Vapour Pressure: 4.96E-15 mmHg at 25 °C
Solubility Ethanol: 10 mg/mL
Appearance: white to off-white amorphous powder
XLogP3-AA: 2.6
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 4
Tautomer Count: 18
Exact Mass: 402.240624
MonoIsotopic Mass: 402.240624
Topological Polar Surface Area: 88.5
Heavy Atom Count: 29
Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
InChI: InChI=1S/C24H34O5/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)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKey: OHXPGWPVLFPUSM-KLRNGDHRSA-N
EINECS: 201-335-7
Product Categories: Bile Acids;Biochemistry;Steroids
Uses
Dehydrocholic acid (CAS NO.81-23-2) can be used as a gallbladder drug and very useful for the gallbladder and biliary tract dysfunction, post-cholecystectomy syndrome, chronic cholecystitis and cholelithiasis and chronic hepatitis.
Production
Dehydrocholic acid is manufactured by the oxidation of cholic acid.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 1492mg/kg (1492mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Japanese Journal of Pharmacology. Vol. 22, Pg. 235, 1972. |
| mouse | LD50 | oral | 3100mg/kg (3100mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 12, Pg. 857, 1962. | |
| mouse | LD50 | subcutaneous | 1620mg/kg (1620mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 116, Pg. 154, 1958. | |
| rat | LD50 | intramuscular | 1500mg/kg (1500mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 222, Pg. 244, 1954. | |
| rat | LD50 | intravenous | 750mg/kg (750mg/kg) | Drugs in Japan Vol. 6, Pg. 495, 1982. | |
| rat | LD50 | oral | 4gm/kg (4000mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 116, Pg. 154, 1958. |
Consensus Reports
Reported in EPA TSCA inventory.
Safety Profile
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
WGK Germany: 2
RTECS: FZ2300000
Moderately toxic by ingestion, intravenous, intramuscular, and subcutaneous routes. When heated to decomposition it emits acrid smoke and fumes.
Specification
The chemical synonyms of Dehydrocholic acid (CAS NO.81-23-2) are 3,7,12-Triketo-5beta-cholanoic acid ; 3,7,12-Triketocholanic acid ; 3,7,12-Trioxo-5-beta-cholan-24-oic acid ; 3,7,12-Trioxo-5beta-cholan-24-oic acid ; 3,7,12-Trioxo-5beta-cholanic acid ; 3,7,12-Trioxocholanic acid ; 4-10-00-03478 (Beilstein Handbook Reference) ; 5beta-Cholanic acid, 3,7,12-trioxo- ; Acide dehydrocholique ; Acide dehydrocholique [French] ; Acide dehydrocholique [INN-French] ; Acido dehidrocolico ; Acido dehidrocolico [INN-Spanish] ; Acido dehidrocolico [Spanish] ; Acido deidrocolico ; Acido deidrocolico [DCIT] ; Acidum dehydrocholicum ; Acidum dehydrocholicum [INN-Latin] ; Chologon ; DHC ; Decholin ; Dee-Co ; Dehychol ; Erebile ; Felacrinos ; Hykolex ; Ketochol ; Ketocholanic acid ; Khologon ; NSC 8796 ; Novocolin ; Oxycholin ; Procholon ; Sanocholen ; Triketocholanic acid ; UNII-NH5000009I . Dehydrocholic acid (CAS NO.81-23-2) is dissolved in sodium hydroxide, slightly soluble in chloroform, slightly soluble in ethanol, practically insoluble in water.