EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6DHH63SL47
EPA CompTox	DTXSID3042479

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6DHH63SL47

EPA CompTox

DTXSID3042479


InChI Key	YTPMCWYIRHLEGM-BQYQJAHWSA-N
Smiles	CCCS(=O)(=O)/C=CS(=O)(=O)CCC
InChI	InChI=1S/C8H16O4S2/c1-3-5-13(9,10)7-8-14(11,12)6-4-2/h7-8H,3-6H2,1-2H3/b8-7-

InChI Key

YTPMCWYIRHLEGM-BQYQJAHWSA-N

Smiles

CCCS(=O)(=O)/C=CS(=O)(=O)CCC

InChI

InChI=1S/C8H16O4S2/c1-3-5-13(9,10)7-8-14(11,12)6-4-2/h7-8H,3-6H2,1-2H3/b8-7-

Property Name	Value
Molecular Formula	C8H16O4S2
Molecular Weight	240.05
AlogP	1.11
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	68.28
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H16O4S2

Molecular Weight

240.05

AlogP

1.11

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

68.28

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1113-14-0
NORMAN SUSDAT
FDA SRS	6DHH63SL47
PubChem	5904452
ChemSpider	13576.0

Resources

Reference

CAS NUMBER

1113-14-0

NORMAN SUSDAT

FDA SRS

6DHH63SL47

PubChem

5904452

ChemSpider

13576.0

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

TRANS-1,2-BIS(PROPYLSULFONYL)ETHYLENE

Structure

Physicochemical Descriptors

Cross References