EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	8PZ076134H
EPA CompTox	DTXSID5027067

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

8PZ076134H

EPA CompTox

DTXSID5027067


InChI Key	IZWPGJFSBABFGL-GMFCBQQYSA-M
Smiles	[Na+].CCCCCCCCC=C/CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-]
InChI	InChI=1/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1

InChI Key

IZWPGJFSBABFGL-GMFCBQQYSA-M

Smiles

[Na+].CCCCCCCCC=C/CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-]

InChI

InChI=1/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1

Property Name	Value
Molecular Formula	C21H40NNaO4S
Molecular Weight	425.26
AlogP	2.03
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	18.0
Polar Surface Area	77.51
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H40NNaO4S

Molecular Weight

425.26

AlogP

2.03

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

18.0

Polar Surface Area

77.51

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	137-20-2
NORMAN SUSDAT
FDA SRS	8PZ076134H

Resources

Reference

CAS NUMBER

137-20-2

NORMAN SUSDAT

FDA SRS

8PZ076134H

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...

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Last update: Monday, 3 November 2025

SODIUM N-METHYL-N-OLEOYLTAURATE

Structure

Physicochemical Descriptors

Cross References