EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	55N1VUX48W
EPA CompTox	DTXSID3060118

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

55N1VUX48W

EPA CompTox

DTXSID3060118


InChI Key	OPUAWDUYWRUIIL-UHFFFAOYSA-N
Smiles	OS(=O)(=O)CS(=O)(=O)O
InChI	InChI=1S/CH4O6S2/c2-8(3,4)1-9(5,6)7/h1H2,(H,2,3,4)(H,5,6,7)

InChI Key

OPUAWDUYWRUIIL-UHFFFAOYSA-N

Smiles

OS(=O)(=O)CS(=O)(=O)O

InChI

InChI=1S/CH4O6S2/c2-8(3,4)1-9(5,6)7/h1H2,(H,2,3,4)(H,5,6,7)

Property Name	Value
Molecular Formula	C1H4O6S2
Molecular Weight	175.94
AlogP	-1.28
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	108.74
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C1H4O6S2

Molecular Weight

175.94

AlogP

-1.28

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

108.74

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	503-40-2
NORMAN SUSDAT
FDA SRS	55N1VUX48W
PubChem	10427
ChemSpider	9998.0

Resources

Reference

CAS NUMBER

503-40-2

NORMAN SUSDAT

FDA SRS

55N1VUX48W

PubChem

10427

ChemSpider

9998.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

METHANEDISULFONIC ACID

Structure

Physicochemical Descriptors

Cross References