Dehydrocholic acid

Description

Dehydrocholic acid · CAS 81-23-2 · C24H34O5. UNII NH5000009I. Melting Point: 237-240.

Identification

CAS Registry Number	81-23-2
PubChem CID	6674
Molecular formula	C24H34O5
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
UNII (FDA)	NH5000009I

Computed Descriptors

Molecular Weight	402.5
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	402.24062418
Monoisotopic Mass	402.24062418
Topological Polar Surface Area	88.5
Heavy Atom Count	29
Formal Charge	0

Physical & Chemical Properties

Melting Point	237-240

Physical description & handling notes

• Insoluble
• 194.8 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]
• 195.1 Ų [M+NH4]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]
• 195.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]
• 209.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: Bile Acids]
• 192.1 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Regulatory Status

GHS notification summary	66.7% (2 / 3)

GHS Hazard Classification

GHS notification summary	66.7% (2 / 3)
Reported hazard statements	H315 (33.3%), H319 (33.3%), H335 (33.3%)

Documented Uses

• Cholan-24-oic acid, 3,7,12-trioxo-, (5.beta.)-: ACTIVE
• No approved therapeutic indications.
• Gastrointestinal agents that stimulate the flow of bile into the duodenum (cholagogues) or stimulate the production of bile by the liver (choleretic).
• The duodenal experiment indicates that dehydrocholic acid is absorbed from the proximal small intestine.
• Administered dehydrocholic acid is excreted rapidly in bile as glycine- and taurine-conjugated bile acids.
• No pharmacokinetic data available.

Synonyms

dehydrocholic acid; 81-23-2; Decholin; Dilabil; Procholon; Ketocholanic acid; Triketocholanic acid; 3,7,12-Trioxocholanic acid; 3,7,12-Triketocholanic acid; 3,7,12-Trioxo-5beta-cholan-24-oic acid; 3,7,12-Triketo-5beta-cholanoic acid; 3,7,12-Trioxo-5beta-cholanic acid; DTXSID2022888; NSC-8796; NH5000009I; Cholan-24-oic acid, 3,7,12-trioxo-, (5beta)-

Frequently Asked Questions

What are the CAS number and molecular formula of Dehydrocholic acid?

CAS 81-23-2; molecular formula C24H34O5; molecular weight — g/mol.

What other names is Dehydrocholic acid known by?

dehydrocholic acid, 81-23-2, Decholin, Dilabil, Procholon, Ketocholanic acid.

Is Dehydrocholic acid classified as hazardous?

66.7% of GHS notifications report no hazard classification (2 of 3).

What are the key physical properties of Dehydrocholic acid?

Melting Point: 237-240.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.