EcoDrugPlus


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

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form


InChI Key	QQBMCNRNUZBNNF-BZKIHGKGSA-L
Smiles	CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCC/C=CCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]
InChI	InChI=1S/C18H36O4S.C16H34O4S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);2-16H2,1H3,(H,17,18,19);;/q;;2*+1/p-2/b10-9-;;;

InChI Key

QQBMCNRNUZBNNF-BZKIHGKGSA-L

Smiles

CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCC/C=CCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C18H36O4S.C16H34O4S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);2-16H2,1H3,(H,17,18,19);;/q;;2*+1/p-2/b10-9-;;;

Property Name	Value
Molecular Formula	C34H68Na2O8S2
Molecular Weight	714.42
AlogP	4.45
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	33.0
Polar Surface Area	132.86
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C34H68Na2O8S2

Molecular Weight

714.42

AlogP

4.45

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

33.0

Polar Surface Area

132.86

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	8063-52-3
NORMAN SUSDAT
PubChem	6444198

Resources

Reference

CAS NUMBER

8063-52-3

NORMAN SUSDAT

PubChem

6444198

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 OLEYL SULFATE-SODIUM CETYL SULFATE MIXTURE

Structure

Physicochemical Descriptors

Cross References