EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70276578

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70276578


InChI Key	LMIJIHJZVURGQK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChI	InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)

InChI Key

LMIJIHJZVURGQK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O

InChI

InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)

Property Name	Value
Molecular Formula	C20H41N1O4S1
Molecular Weight	391.28
AlogP	6.09
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	86.96
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H41N1O4S1

Molecular Weight

391.28

AlogP

6.09

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

86.96

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	63155-80-6
NORMAN SUSDAT
PubChem	168274
ChemSpider	147194.0

Resources

Reference

CAS NUMBER

63155-80-6

NORMAN SUSDAT

PubChem

168274

ChemSpider

147194.0

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

N-STEAROYL TAURINE

Structure

Physicochemical Descriptors

Cross References