EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	60EUX8MN5X
EPA CompTox	DTXSID30862092

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

60EUX8MN5X

EPA CompTox

DTXSID30862092


InChI Key	BHTRKEVKTKCXOH-LBSADWJPSA-N
Smiles	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI	InChI=1S/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

InChI Key

BHTRKEVKTKCXOH-LBSADWJPSA-N

Smiles

C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C

InChI

InChI=1S/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

Property Name	Value
Molecular Formula	C26H45NO6S
Molecular Weight	499.3
AlogP	4.24
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	127.42
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C26H45NO6S

Molecular Weight

499.3

AlogP

4.24

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

127.42

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	14605-22-2
NORMAN SUSDAT
FDA SRS	60EUX8MN5X
PubChem	9848818

Resources

Reference

CAS NUMBER

14605-22-2

NORMAN SUSDAT

FDA SRS

60EUX8MN5X

PubChem

9848818

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TAUROURSODEOXYCHOLIC ACID

Structure

Physicochemical Descriptors

Cross References