EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	S3I05FX666

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

S3I05FX666


InChI Key	OHESZEZYDPDAIH-UHFFFAOYSA-M
Smiles	CCCCCCCCCC1=CC=C(C=C1)OCCOS(=O)(=O)[O-].[Na+]
InChI	InChI=1S/C17H28O5S.Na/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);/q;+1/p-1

InChI Key

OHESZEZYDPDAIH-UHFFFAOYSA-M

Smiles

CCCCCCCCCC1=CC=C(C=C1)OCCOS(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C17H28O5S.Na/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);/q;+1/p-1

Property Name	Value
Molecular Formula	C17H27NaO5S
Molecular Weight	366.15
AlogP	0.84
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	13.0
Polar Surface Area	75.66
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H27NaO5S

Molecular Weight

366.15

AlogP

0.84

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

13.0

Polar Surface Area

75.66

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	31631-25-1
NORMAN SUSDAT
FDA SRS	S3I05FX666
PubChem	18724656

Resources

Reference

CAS NUMBER

31631-25-1

NORMAN SUSDAT

FDA SRS

S3I05FX666

PubChem

18724656

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 NONOXYNOL SULFATE

Structure

Physicochemical Descriptors

Cross References