EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	ZTILELGEWJSFJK-UHFFFAOYSA-M
Smiles	CCCCCCCCCC1=CC=C(C=C1)OCCOCCCS(=O)(=O)[O-]
InChI	InChI=1S/C20H34O5S/c1-2-3-4-5-6-7-8-10-19-11-13-20(14-12-19)25-17-16-24-15-9-18-26(21,22)23/h11-14H,2-10,15-18H2,1H3,(H,21,22,23)/p-1

InChI Key

ZTILELGEWJSFJK-UHFFFAOYSA-M

Smiles

CCCCCCCCCC1=CC=C(C=C1)OCCOCCCS(=O)(=O)[O-]

InChI

InChI=1S/C20H34O5S/c1-2-3-4-5-6-7-8-10-19-11-13-20(14-12-19)25-17-16-24-15-9-18-26(21,22)23/h11-14H,2-10,15-18H2,1H3,(H,21,22,23)/p-1

Property Name	Value
Molecular Formula	C20H33O5S-
Molecular Weight	385.21
AlogP	4.31
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	16.0
Polar Surface Area	75.66
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H33O5S-

Molecular Weight

385.21

AlogP

4.31

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

16.0

Polar Surface Area

75.66

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	119438-10-7
NORMAN SUSDAT
PubChem	154824844

Resources

Reference

CAS NUMBER

119438-10-7

NORMAN SUSDAT

PubChem

154824844

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

POTASSIUM 1-(4-NONYLPHENOXY)-3,6,9,12,15,18-HEXAOXAHENICOSANE-21-SULFONATE

Structure

Physicochemical Descriptors

Cross References