EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	ARA0T9ZU4A
EPA CompTox	DTXSID2044840

Keyword(s):

Drinking Water Chemicals ; Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

ARA0T9ZU4A

EPA CompTox

DTXSID2044840


InChI Key	SZHIIIPPJJXYRY-UHFFFAOYSA-M
Smiles	[Na+].CC(=C)CS([O-])(=O)=O
InChI	InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);/q;+1/p-1

InChI Key

SZHIIIPPJJXYRY-UHFFFAOYSA-M

Smiles

[Na+].CC(=C)CS([O-])(=O)=O

InChI

InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);/q;+1/p-1

Property Name	Value
Molecular Formula	C4H7NaO3S
Molecular Weight	158.0
AlogP	-2.89
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	57.2
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H7NaO3S

Molecular Weight

158.0

AlogP

-2.89

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

57.2

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	1561-92-8
NORMAN SUSDAT
FDA SRS	ARA0T9ZU4A
PubChem	23663624
ChemSpider	66436.0

Resources

Reference

CAS NUMBER

1561-92-8

NORMAN SUSDAT

FDA SRS

ARA0T9ZU4A

PubChem

23663624

ChemSpider

66436.0

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 2-METHYLPROP-2-ENE-1-SULFONATE

Structure

Physicochemical Descriptors

Cross References