EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90958127

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90958127


InChI Key	WVDWRWXSDUZGLV-UHFFFAOYSA-M
Smiles	[Na+].O=C(OCC(O)CS(=O)(=O)[O-])CCCCCCCCCCCCCCCCC
InChI	InChI=1/C21H42O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28(24,25)26;/h20,22H,2-19H2,1H3,(H,24,25,26);/q;+1/p-1

InChI Key

WVDWRWXSDUZGLV-UHFFFAOYSA-M

Smiles

[Na+].O=C(OCC(O)CS(=O)(=O)[O-])CCCCCCCCCCCCCCCCC

InChI

InChI=1/C21H42O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28(24,25)26;/h20,22H,2-19H2,1H3,(H,24,25,26);/q;+1/p-1

Property Name	Value
Molecular Formula	C21H42O6S
Molecular Weight	444.25
AlogP	1.7
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	103.73
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H42O6S

Molecular Weight

444.25

AlogP

1.7

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

103.73

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	3694-95-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

3694-95-9

NORMAN SUSDAT

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 2-HYDROXY-3-SULPHONATOPROPYL STEARATE

Structure

Physicochemical Descriptors

Cross References