EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70961174

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70961174


InChI Key	DCDGWRWCFLIAOL-UHFFFAOYSA-L
Smiles	[Na+].[Na+].O=C(OCCOCCOCCOCCCCCCCCCCCC)CC(C(=O)[O-])S(=O)(=O)[O-]
InChI	InChI=1/C22H42O10S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16-31-17-18-32-21(23)19-20(22(24)25)33(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2

InChI Key

DCDGWRWCFLIAOL-UHFFFAOYSA-L

Smiles

[Na+].[Na+].O=C(OCCOCCOCCOCCCCCCCCCCCC)CC(C(=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1/C22H42O10S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16-31-17-18-32-21(23)19-20(22(24)25)33(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C22H42O10S
Molecular Weight	542.21
AlogP	-4.44
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	24.0
Polar Surface Area	151.32
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C22H42O10S

Molecular Weight

542.21

AlogP

-4.44

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

24.0

Polar Surface Area

151.32

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	40754-59-4
NORMAN SUSDAT
PubChem	174873

Resources

Reference

CAS NUMBER

40754-59-4

NORMAN SUSDAT

PubChem

174873

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

DISODIUM 4-[2-[2-[2-(DODECYLOXY)ETHOXY]ETHOXY]ETHYL] 2-SULPHONATOSUCCINATE

Structure

Physicochemical Descriptors

Cross References