EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9067693

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9067693


InChI Key	DXMVSZQXZAMXJA-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)OCC#CC#CCOS(=O)(=O)c1ccc(C)cc1
InChI	InChI=1S/C20H18O6S2/c1-17-7-11-19(12-8-17)27(21,22)25-15-5-3-4-6-16-26-28(23,24)20-13-9-18(2)10-14-20/h7-14H,15-16H2,1-2H3

InChI Key

DXMVSZQXZAMXJA-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)OCC#CC#CCOS(=O)(=O)c1ccc(C)cc1

InChI

InChI=1S/C20H18O6S2/c1-17-7-11-19(12-8-17)27(21,22)25-15-5-3-4-6-16-26-28(23,24)20-13-9-18(2)10-14-20/h7-14H,15-16H2,1-2H3

Property Name	Value
Molecular Formula	C20H18O6S2
Molecular Weight	418.05
AlogP	2.42
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	86.74
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H18O6S2

Molecular Weight

418.05

AlogP

2.42

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

86.74

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	32527-15-4
NORMAN SUSDAT
PubChem	36155
ChemSpider	33251.0

Resources

Reference

CAS NUMBER

32527-15-4

NORMAN SUSDAT

PubChem

36155

ChemSpider

33251.0

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

2,4-HEXADIYNE-1,6-DIOL, BIS(4-METHYLBENZENESULFONATE)

Structure

Physicochemical Descriptors

Cross References