EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70976248

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70976248


InChI Key	QFIVQAAPVGDRHJ-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1SSC2=CC(=CC=C2O)CCCCC)CCCCC
InChI	InChI=1/C22H30O2S2/c1-3-5-7-9-17-11-13-19(23)21(15-17)25-26-22-16-18(10-8-6-4-2)12-14-20(22)24/h11-16,23-24H,3-10H2,1-2H3

InChI Key

QFIVQAAPVGDRHJ-UHFFFAOYSA-N

Smiles

OC1=CC=C(C=C1SSC2=CC(=CC=C2O)CCCCC)CCCCC

InChI

InChI=1/C22H30O2S2/c1-3-5-7-9-17-11-13-19(23)21(15-17)25-26-22-16-18(10-8-6-4-2)12-14-20(22)24/h11-16,23-24H,3-10H2,1-2H3

Property Name	Value
Molecular Formula	C22H30O2S2
Molecular Weight	390.17
AlogP	7.36
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	40.46
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H30O2S2

Molecular Weight

390.17

AlogP

7.36

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

40.46

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	60774-06-3
NORMAN SUSDAT
PubChem	109013

Resources

Reference

CAS NUMBER

60774-06-3

NORMAN SUSDAT

PubChem

109013

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'-DITHIOBIS[4-PENTYLPHENOL]

Structure

Physicochemical Descriptors

Cross References