EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	L6867H5FR4
EPA CompTox	DTXSID3042398

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

L6867H5FR4

EPA CompTox

DTXSID3042398


InChI Key	FCZYGJBVLGLYQU-UHFFFAOYSA-M
Smiles	[Na+].CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)[O-])cc1
InChI	InChI=1/C20H34O6S.Na/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23;/h6-9H,10-16H2,1-5H3,(H,21,22,23);/q;+1/p-1

InChI Key

FCZYGJBVLGLYQU-UHFFFAOYSA-M

Smiles

[Na+].CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)[O-])cc1

InChI

InChI=1/C20H34O6S.Na/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23;/h6-9H,10-16H2,1-5H3,(H,21,22,23);/q;+1/p-1

Property Name	Value
Molecular Formula	C20H33NaO6S
Molecular Weight	424.19
AlogP	0.36
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	84.89
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H33NaO6S

Molecular Weight

424.19

AlogP

0.36

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

84.89

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	2917-94-4
NORMAN SUSDAT
FDA SRS	L6867H5FR4

Resources

Reference

CAS NUMBER

2917-94-4

NORMAN SUSDAT

FDA SRS

L6867H5FR4

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

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