EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T0K2TXY26B
EPA CompTox	DTXSID8031497

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T0K2TXY26B

EPA CompTox

DTXSID8031497


InChI Key	SWWHCQCMVCPLEQ-UHFFFAOYSA-N
Smiles	CC(C)OS(=O)(=O)C
InChI	InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3

InChI Key

SWWHCQCMVCPLEQ-UHFFFAOYSA-N

Smiles

CC(C)OS(=O)(=O)C

InChI

InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3

Property Name	Value
Molecular Formula	C4H10O3S1
Molecular Weight	138.04
AlogP	0.37
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	43.37
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H10O3S1

Molecular Weight

138.04

AlogP

0.37

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

43.37

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	926-06-7
NORMAN SUSDAT
FDA SRS	T0K2TXY26B
PubChem	13551
ChemSpider	12963.0

Resources

Reference

CAS NUMBER

926-06-7

NORMAN SUSDAT

FDA SRS

T0K2TXY26B

PubChem

13551

ChemSpider

12963.0

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

ISOPROPYL METHANESULFONATE

Structure

Physicochemical Descriptors

Cross References