EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	ZH55DPR9TL
EPA CompTox	DTXSID70242874

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

ZH55DPR9TL

EPA CompTox

DTXSID70242874


InChI Key	IUCZVTJTCOCKTN-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C1=CC=C2OCOC2=C1
InChI	InChI=1/C7H6O5S.Na/c8-13(9,10)5-1-2-6-7(3-5)12-4-11-6;/h1-3H,4H2,(H,8,9,10);/q;+1/p-1

InChI Key

IUCZVTJTCOCKTN-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C1=CC=C2OCOC2=C1

InChI

InChI=1/C7H6O5S.Na/c8-13(9,10)5-1-2-6-7(3-5)12-4-11-6;/h1-3H,4H2,(H,8,9,10);/q;+1/p-1

Property Name	Value
Molecular Formula	C7H6O5S
Molecular Weight	223.98
AlogP	-2.68
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	75.66
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H6O5S

Molecular Weight

223.98

AlogP

-2.68

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

75.66

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	97337-81-0
NORMAN SUSDAT
FDA SRS	ZH55DPR9TL
PubChem	16206180

Resources

Reference

CAS NUMBER

97337-81-0

NORMAN SUSDAT

FDA SRS

ZH55DPR9TL

PubChem

16206180

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SODIUM 1,3-BENZODIOXOLE-5-SULPHONATE

Structure

Physicochemical Descriptors

Cross References