EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q925GJQ7FH
EPA CompTox	DTXSID90173277

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q925GJQ7FH

EPA CompTox

DTXSID90173277


InChI Key	RCJCYNBHXJMNSO-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(SSc2c(O)ccc(c2)C(C)(C)C)c(O)cc1
InChI	InChI=1S/C20H26O2S2/c1-19(2,3)13-7-9-15(21)17(11-13)23-24-18-12-14(20(4,5)6)8-10-16(18)22/h7-12,21-22H,1-6H3

InChI Key

RCJCYNBHXJMNSO-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(SSc2c(O)ccc(c2)C(C)(C)C)c(O)cc1

InChI

InChI=1S/C20H26O2S2/c1-19(2,3)13-7-9-15(21)17(11-13)23-24-18-12-14(20(4,5)6)8-10-16(18)22/h7-12,21-22H,1-6H3

Property Name	Value
Molecular Formula	C20H26O2S2
Molecular Weight	362.14
AlogP	6.49
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	40.46
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H26O2S2

Molecular Weight

362.14

AlogP

6.49

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

40.46

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	19614-80-3
NORMAN SUSDAT
FDA SRS	Q925GJQ7FH
PubChem	88167
ChemSpider	79540.0

Resources

Reference

CAS NUMBER

19614-80-3

NORMAN SUSDAT

FDA SRS

Q925GJQ7FH

PubChem

88167

ChemSpider

79540.0

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...

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Last update: Monday, 3 November 2025

2,2'-DITHIOBIS(4-TERT-BUTYLPHENOL)

Structure

Physicochemical Descriptors

Cross References