EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DL69Y31QQV
EPA CompTox	DTXSID00149089

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DL69Y31QQV

EPA CompTox

DTXSID00149089


InChI Key	AFAXGSQYZLGZPG-UHFFFAOYSA-N
Smiles	[O-]S(=O)(=O)CCS(=O)(=O)[O-]
InChI	InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)

InChI Key

AFAXGSQYZLGZPG-UHFFFAOYSA-N

Smiles

[O-]S(=O)(=O)CCS(=O)(=O)[O-]

InChI

InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)

Property Name	Value
Molecular Formula	C2H6O6S2
Molecular Weight	189.96
AlogP	-1.24
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	108.74
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C2H6O6S2

Molecular Weight

189.96

AlogP

-1.24

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

108.74

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	110-04-3
NORMAN SUSDAT
FDA SRS	DL69Y31QQV
PubChem	8032
ChemSpider	7741.0

Resources

Reference

CAS NUMBER

110-04-3

NORMAN SUSDAT

FDA SRS

DL69Y31QQV

PubChem

8032

ChemSpider

7741.0

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

1,2-ETHANEDISULFONIC ACID

Structure

Physicochemical Descriptors

Cross References