EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	7H1CLT4JMO

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

7H1CLT4JMO


InChI Key	PQPZIDMTJZAAII-UHFFFAOYSA-N
Smiles	C1=CN=CC=C1CCS(=O)(=O)O.[Na]
InChI	InChI=1S/C7H9NO3S.Na/c9-12(10,11)6-3-7-1-4-8-5-2-7;/h1-2,4-5H,3,6H2,(H,9,10,11);

InChI Key

PQPZIDMTJZAAII-UHFFFAOYSA-N

Smiles

C1=CN=CC=C1CCS(=O)(=O)O.[Na]

InChI

InChI=1S/C7H9NO3S.Na/c9-12(10,11)6-3-7-1-4-8-5-2-7;/h1-2,4-5H,3,6H2,(H,9,10,11);

Property Name	Value
Molecular Formula	C7H9NNaO3S
Molecular Weight	210.02
AlogP	0.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	67.26
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H9NNaO3S

Molecular Weight

210.02

AlogP

0.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

67.26

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	64794-52-1
NORMAN SUSDAT
FDA SRS	7H1CLT4JMO
PubChem	76955940

Resources

Reference

CAS NUMBER

64794-52-1

NORMAN SUSDAT

FDA SRS

7H1CLT4JMO

PubChem

76955940

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-PYRIDIN-4-YLETHANESULFONATE

Structure

Physicochemical Descriptors

Cross References