The Taurochenodeoxycholic acid, with the CAS registry number 516-35-8, has the systematic name of 2-{[(3α,5β,7α,8ξ,9ξ,14ξ)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid. And the molecular formula of the chemical is C₂₆H₄₅NO₆S.

The characteristics of Taurochenodeoxycholic acid are as followings: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 9; (10)Polar Surface Area: 132.31 Å²; (11)Index of Refraction: 1.552; (12)Molar Refractivity: 131.3 cm³; (13)Molar Volume: 410.7 cm³; (14)Polarizability: 52.05×10^-24cm³; (15)Surface Tension: 50.3 dyne/cm; (16)Density: 1.216 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OS(=O)(=O)CCNC(=O)CC[C@@H](C)[C@H]1CCC2C3C(CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4C[C@H]3O
(2)InChI: InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20?,21?,22-,24?,25+,26-/m1/s1
(3)InChIKey: BHTRKEVKTKCXOH-RZGYGYJVBK