EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00192515

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00192515


InChI Key	DYLHXXARSCWPOJ-UHFFFAOYSA-N
Smiles	CCCCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCCCC
InChI	InChI=1S/C22H26O4S2/c1-3-5-15-25-21(23)17-11-7-9-13-19(17)27-28-20-14-10-8-12-18(20)22(24)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3

InChI Key

DYLHXXARSCWPOJ-UHFFFAOYSA-N

Smiles

CCCCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCCCC

InChI

InChI=1S/C22H26O4S2/c1-3-5-15-25-21(23)17-11-7-9-13-19(17)27-28-20-14-10-8-12-18(20)22(24)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3

Property Name	Value
Molecular Formula	C22H26O4S2
Molecular Weight	418.13
AlogP	6.4
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	11.0
Polar Surface Area	52.6
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H26O4S2

Molecular Weight

418.13

AlogP

6.4

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

11.0

Polar Surface Area

52.6

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	39264-02-3
NORMAN SUSDAT
PubChem	56842806
ChemSpider	21230183.0

Resources

Reference

CAS NUMBER

39264-02-3

NORMAN SUSDAT

PubChem

56842806

ChemSpider

21230183.0

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

DIBUTYL 2,2'-DITHIOBISBENZOATE

Structure

Physicochemical Descriptors

Cross References