EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	217727W28W
EPA CompTox	DTXSID7046411

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

217727W28W

EPA CompTox

DTXSID7046411


InChI Key	LKACJLUUJRMGFK-UHFFFAOYSA-N
Smiles	CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
InChI	InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3

InChI Key

LKACJLUUJRMGFK-UHFFFAOYSA-N

Smiles

CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC

InChI

InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3

Property Name	Value
Molecular Formula	C8H18O4S2
Molecular Weight	242.06
AlogP	0.98
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	68.28
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H18O4S2

Molecular Weight

242.06

AlogP

0.98

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

68.28

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	76-20-0
NORMAN SUSDAT
FDA SRS	217727W28W
PubChem	6433
ChemSpider	6193.0

Resources

Reference

CAS NUMBER

76-20-0

NORMAN SUSDAT

FDA SRS

217727W28W

PubChem

6433

ChemSpider

6193.0

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

SULFONETHYLMETHANE

Structure

Physicochemical Descriptors

Cross References