EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	P8BD135161
EPA CompTox	DTXSID10925134

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

P8BD135161

EPA CompTox

DTXSID10925134


InChI Key	QGRSLAYMCFPMHW-UHFFFAOYSA-M
Smiles	CC(=C)C(=O)OCCCS(=O)(=O)[O-].[Na+]
InChI	InChI=1S/C7H12O5S.Na/c1-6(2)7(8)12-4-3-5-13(9,10)11;/h1,3-5H2,2H3,(H,9,10,11);/q;+1/p-1

InChI Key

QGRSLAYMCFPMHW-UHFFFAOYSA-M

Smiles

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

InChI

InChI=1S/C7H12O5S.Na/c1-6(2)7(8)12-4-3-5-13(9,10)11;/h1,3-5H2,2H3,(H,9,10,11);/q;+1/p-1

Property Name	Value
Molecular Formula	C7H11NaO5S
Molecular Weight	230.02
AlogP	-2.96
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	83.5
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H11NaO5S

Molecular Weight

230.02

AlogP

-2.96

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

83.5

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	10548-16-0
NORMAN SUSDAT
FDA SRS	P8BD135161
PubChem	23664292

Resources

Reference

CAS NUMBER

10548-16-0

NORMAN SUSDAT

FDA SRS

P8BD135161

PubChem

23664292

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-(METHACRYLOYLOXY)PROPANE-1-SULFONATE

Structure

Physicochemical Descriptors

Cross References