EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BY5T3CE268
EPA CompTox	DTXSID5069837

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BY5T3CE268

EPA CompTox

DTXSID5069837


InChI Key	BLSCDQQJQHAYRZ-UHFFFAOYSA-N
Smiles	CCCCCCS(=O)(=O)S(=O)(=O)CCCCCC
InChI	InChI=1S/C12H26O4S2/c1-3-5-7-9-11-17(13,14)18(15,16)12-10-8-6-4-2/h3-12H2,1-2H3

InChI Key

BLSCDQQJQHAYRZ-UHFFFAOYSA-N

Smiles

CCCCCCS(=O)(=O)S(=O)(=O)CCCCCC

InChI

InChI=1S/C12H26O4S2/c1-3-5-7-9-11-17(13,14)18(15,16)12-10-8-6-4-2/h3-12H2,1-2H3

Property Name	Value
Molecular Formula	C12H26O4S2
Molecular Weight	298.13
AlogP	2.89
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	68.28
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H26O4S2

Molecular Weight

298.13

AlogP

2.89

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

68.28

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	63450-69-1
NORMAN SUSDAT
FDA SRS	BY5T3CE268
PubChem	113212
ChemSpider	101461.0

Resources

Reference

CAS NUMBER

63450-69-1

NORMAN SUSDAT

FDA SRS

BY5T3CE268

PubChem

113212

ChemSpider

101461.0

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

DISULFONE, DIHEXYL

Structure

Physicochemical Descriptors

Cross References