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

Reported in EPA TSCA Inventory.

The Sodium taurocholate, with the CAS registry number 145-42-6 and EINECS registry number 205-653-7, has the systematic name of sodium 2-{[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate. It belongs to the following product categories: Bile Acids; Biochemistry; Steroids. And the molecular formula of the chemical is C₂₆H₄₄NaO₇S. What's more, it should be stored at 0-6°C. In addition, it is the chief ingredient of the bile of carnivorous animals. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is used as a cholagogue and cholerectic.

The physical properties of Sodium taurocholate are as following: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -3.38; (4)ACD/LogD (pH 7.4): -3.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 110.75 Å².

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)CCNC(=O)CC[C@@H](C)[C@H]4CC[C@H]3[C@H]2[C@@H]([C@@]1([C@@H](C[C@H](O)CC1)C[C@H]2O)C)C[C@H](O)[C@@]34C
(2)InChI: InChI=1/C26H45NO7S.Na/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);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1
(3)InChIKey: JAJWGJBVLPIOOH-PNCITGCKBN

The toxicity data is as follows: