EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives
Molecule Category	Salt-form
UNII	G49391UTKD
EPA CompTox	DTXSID6028028

Keyword(s):

Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives

Molecule Category

Salt-form

UNII

G49391UTKD

EPA CompTox

DTXSID6028028


InChI Key	CJGJYOBXQLCLRG-UHFFFAOYSA-M
Smiles	[Na+].OC(COCC=C)CS([O-])(=O)=O
InChI	InChI=1S/C6H12O5S.Na/c1-2-3-11-4-6(7)5-12(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10);/q;+1/p-1

InChI Key

CJGJYOBXQLCLRG-UHFFFAOYSA-M

Smiles

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

InChI

InChI=1S/C6H12O5S.Na/c1-2-3-11-4-6(7)5-12(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10);/q;+1/p-1

Property Name	Value
Molecular Formula	C6H11NaO5S
Molecular Weight	218.02
AlogP	-3.9
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	86.66
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H11NaO5S

Molecular Weight

218.02

AlogP

-3.9

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

86.66

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	52556-42-0
NORMAN SUSDAT
FDA SRS	G49391UTKD

Resources

Reference

CAS NUMBER

52556-42-0

NORMAN SUSDAT

FDA SRS

G49391UTKD

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 3-(ALLYLOXY)-2-HYDROXYPROPANESULPHONATE

Structure

Physicochemical Descriptors

Cross References