EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	LH8XH59068
EPA CompTox	DTXSID5041643

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

LH8XH59068

EPA CompTox

DTXSID5041643


InChI Key	ADPUQRRLAAPXGT-UHFFFAOYSA-M
Smiles	[Na+].[O-]S(=O)(=O)c1c(C=O)cccc1
InChI	InChI=1S/C7H6O4S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-5H,(H,9,10,11)

InChI Key

ADPUQRRLAAPXGT-UHFFFAOYSA-M

Smiles

[Na+].[O-]S(=O)(=O)c1c(C=O)cccc1

InChI

InChI=1S/C7H6O4S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-5H,(H,9,10,11)

Property Name	Value
Molecular Formula	C7H6O4S1
Molecular Weight	186.0
AlogP	0.75
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	71.44
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H6O4S1

Molecular Weight

186.0

AlogP

0.75

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

71.44

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1008-72-6
NORMAN SUSDAT
FDA SRS	LH8XH59068
PubChem	3794540
ChemSpider	6782.0

Resources

Reference

CAS NUMBER

1008-72-6

NORMAN SUSDAT

FDA SRS

LH8XH59068

PubChem

3794540

ChemSpider

6782.0

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...

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

Last update: Monday, 3 November 2025

SODIUM 2-FORMYLBENZENESULFONATE

Structure

Physicochemical Descriptors

Cross References