EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
EPA CompTox	DTXSID2061981

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form

EPA CompTox

DTXSID2061981


InChI Key	DEWNCLAWVNEDHG-UHFFFAOYSA-M
Smiles	[Na+].CC(=C)C(=O)OCCS(=O)(=O)[O-]
InChI	InChI=1S/C6H10O5S/c1-5(2)6(7)11-3-4-12(8,9)10/h1,3-4H2,2H3,(H,8,9,10)

InChI Key

DEWNCLAWVNEDHG-UHFFFAOYSA-M

Smiles

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

InChI

InChI=1S/C6H10O5S/c1-5(2)6(7)11-3-4-12(8,9)10/h1,3-4H2,2H3,(H,8,9,10)

Property Name	Value
Molecular Formula	C6H10O5S1
Molecular Weight	194.02
AlogP	-0.01
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	80.67
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H10O5S1

Molecular Weight

194.02

AlogP

-0.01

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

80.67

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1804-87-1
NORMAN SUSDAT
PubChem	23678855
ChemSpider	67122.0

Resources

Reference

CAS NUMBER

1804-87-1

NORMAN SUSDAT

PubChem

23678855

ChemSpider

67122.0

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

2-PROPENOIC ACID, 2-METHYL-, 2-SULFOETHYL ESTER, SODIUM SALT

Structure

Physicochemical Descriptors

Cross References