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Home> Hot Product Listed E   > Ethanesulfonic acid,2-[[(3a,5b,7a,12a)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-
81-24-3 structure

Ethanesulfonic acid,2-[[(3a,5b,7a,12a)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-

CAS No.:81-24-3
EINECS(EC#): 201-336-2
Molecular Weight:404.4815
Molecular Formula:C23H20N2O3S (isomer)
Names and Identifiers
Synonyms

3a,7a,12a-Trihydroxy-5b-cholanic acid-24-taurine Cholaic acid Cholane, ethanesulfonic acid deriv. Cholic acid taurine conjugate Cholyltaurine N-Choloyltaurine NSC 25505 Taurine,N-choloyl- (8CI) Taurocholic acid

Inchi
InChI=1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24?,25+,26-/m1/s1
Canonical Smiles
C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4
Properties
Melting Point
1.264 g/cm3
Refractive Index
1.565
Solubility
SOL IN ETHYL ACETATE, CHLOROFORM
SLIGHTLY SOL IN WATER, ALC, ETHER, MINERAL OILS
SLIGHTLY SOL IN FATS
1 G SOL IN 10 ML ACETONE & 10 ML 0.5 N NAOH
PRACTICALLY INSOL IN SOLVENT HEXANE
SPARINGLY SOL IN DILUTE ALKALI
Color/Form
WHITE TO OFF-WHITE
Spectral properties
MAX ABSORPTION (1.0 N NAOH): 255 NM
Intense mass spectral peaks: 77 m/z, 105 m/z, 278 m/z
Safety and Handling
Safety Statements
Moderately toxic by intraperitoneal route. An emulsifying agent used as a food additive. When heated to decomposition it emits very toxic fumes of NOx and SOx.
Safety

Moderately toxic by intraperitoneal route. An emulsifying agent used as a food additive. When heated to decomposition it emits very toxic fumes of NOx and SOx.

Toxicity
1.    

ipr-rat LD50:450 mg/kg

    TXAPA9    Toxicology and Applied Pharmacology. 24 (1973),37.
2.    

ipr-mus LD50:620 mg/kg

    TXAPA9    Toxicology and Applied Pharmacology. 24 (1973),37.
Formulations/Preparations
ANTURANE (GEIGY). ORAL: CAPSULES 200 MG; TABLETS 100 MG.
Specification

 Taurocholic acid, known also as cholaic acid, cholyltaurine, or acidum cholatauricum, is a deliquescent yellowish crystalline bile acid involved in the emulsification of fats. It occurs as a sodium salt in the bile of mammals. It is a conjugate of cholic acid with taurine.

Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Precursor and Product
product :
107-35-7
107-35-7
Computational chemical data
  • Molecular Weight:404.4815g/mol
  • Molecular Formula:C23H20N2O3S
  • XLogP3-AA:2.3
  • Exact Mass:404.119463
  • Monoisotopic Mass:404.119463
  • Complexity:571
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:76.9
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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