EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WY55E784PQ
EPA CompTox	DTXSID10203121

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WY55E784PQ

EPA CompTox

DTXSID10203121


InChI Key	IQAXMKPWRISDJK-UHFFFAOYSA-N
Smiles	CC1(C)CC(C)(C)c2c1cc(O)c(Sc1cc3c(cc1O)C(C)(C)CC3(C)C)c2
InChI	InChI=1S/C26H34O2S/c1-23(2)13-25(5,6)17-11-21(19(27)9-15(17)23)29-22-12-18-16(10-20(22)28)24(3,4)14-26(18,7)8/h9-12,27-28H,13-14H2,1-8H3

InChI Key

IQAXMKPWRISDJK-UHFFFAOYSA-N

Smiles

CC1(C)CC(C)(C)c2c1cc(O)c(Sc1cc3c(cc1O)C(C)(C)CC3(C)C)c2

InChI

InChI=1S/C26H34O2S/c1-23(2)13-25(5,6)17-11-21(19(27)9-15(17)23)29-22-12-18-16(10-20(22)28)24(3,4)14-26(18,7)8/h9-12,27-28H,13-14H2,1-8H3

Property Name	Value
Molecular Formula	C26H34O2S1
Molecular Weight	410.23
AlogP	7.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C26H34O2S1

Molecular Weight

410.23

AlogP

7.17

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	54661-52-8
NORMAN SUSDAT
FDA SRS	WY55E784PQ
PubChem	6453049
ChemSpider	4955446.0

Resources

Reference

CAS NUMBER

54661-52-8

NORMAN SUSDAT

FDA SRS

WY55E784PQ

PubChem

6453049

ChemSpider

4955446.0

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

6,6'-THIOBIS(2,3-DIHYDRO-1,1,3,3-TETRAMETHYL-1H-INDEN-5-OL)

Structure

Physicochemical Descriptors

Cross References