EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	691X23M3MT
EPA CompTox	DTXSID8027826

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

691X23M3MT

EPA CompTox

DTXSID8027826


InChI Key	QPSVFNQMURAADJ-UHFFFAOYSA-M
Smiles	C1CCCCC1OC(=O)CC(C(=O)OC1CCCCC1)S(=O)(=O)[O-]
InChI	InChI=1S/C16H26O7S/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13/h12-14H,1-11H2,(H,19,20,21)/p-1

InChI Key

QPSVFNQMURAADJ-UHFFFAOYSA-M

Smiles

C1CCCCC1OC(=O)CC(C(=O)OC1CCCCC1)S(=O)(=O)[O-]

InChI

InChI=1S/C16H26O7S/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13/h12-14H,1-11H2,(H,19,20,21)/p-1

Property Name	Value
Molecular Formula	C16H25O7S
Molecular Weight	361.13
AlogP	2.04
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	109.8
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H25O7S

Molecular Weight

361.13

AlogP

2.04

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

109.8

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	23386-52-9
NORMAN SUSDAT
FDA SRS	691X23M3MT
PubChem	3563590

Resources

Reference

CAS NUMBER

23386-52-9

NORMAN SUSDAT

FDA SRS

691X23M3MT

PubChem

3563590

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

SODIUM 1,4-DICYCLOHEXYL SULPHONATOSUCCINATE

Structure

Physicochemical Descriptors

Cross References