EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90233885

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90233885


InChI Key	VHPXGAUSWUFUPC-UHFFFAOYSA-N
Smiles	Cc1cc(c(O)c(Sc2c(C)c(C)cc(c2O)C(C)(C)C)c1C)C(C)(C)C
InChI	InChI=1S/C24H34O2S/c1-13-11-17(23(5,6)7)19(25)21(15(13)3)27-22-16(4)14(2)12-18(20(22)26)24(8,9)10/h11-12,25-26H,1-10H3

InChI Key

VHPXGAUSWUFUPC-UHFFFAOYSA-N

Smiles

Cc1cc(c(O)c(Sc2c(C)c(C)cc(c2O)C(C)(C)C)c1C)C(C)(C)C

InChI

InChI=1S/C24H34O2S/c1-13-11-17(23(5,6)7)19(25)21(15(13)3)27-22-16(4)14(2)12-18(20(22)26)24(8,9)10/h11-12,25-26H,1-10H3

Property Name	Value
Molecular Formula	C24H34O2S1
Molecular Weight	386.23
AlogP	7.08
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H34O2S1

Molecular Weight

386.23

AlogP

7.08

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	84824-95-3
NORMAN SUSDAT
PubChem	44147175
ChemSpider	34998933.0

Resources

Reference

CAS NUMBER

84824-95-3

NORMAN SUSDAT

PubChem

44147175

ChemSpider

34998933.0

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

2,2'-THIOBIS(6-TERT-BUTYL-3,4-XYLENOL)

Structure

Physicochemical Descriptors

Cross References