EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60954893

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60954893


InChI Key	ZJTNQTIDXPFTDL-UHFFFAOYSA-N
Smiles	O=C(OCC(COC(=O)CS)(COC(=O)CS)COCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)CS
InChI	InChI=1/C22H34O13S6/c23-15(1-36)30-9-21(10-31-16(24)2-37,11-32-17(25)3-38)7-29-8-22(12-33-18(26)4-39,13-34-19(27)5-40)14-35-20(28)6-41/h36-41H,1-14H2

InChI Key

ZJTNQTIDXPFTDL-UHFFFAOYSA-N

Smiles

O=C(OCC(COC(=O)CS)(COC(=O)CS)COCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)CS

InChI

InChI=1/C22H34O13S6/c23-15(1-36)30-9-21(10-31-16(24)2-37,11-32-17(25)3-38)7-29-8-22(12-33-18(26)4-39,13-34-19(27)5-40)14-35-20(28)6-41/h36-41H,1-14H2

Property Name	Value
Molecular Formula	C22H34O13S6
Molecular Weight	698.03
AlogP	-0.19
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	22.0
Polar Surface Area	167.03
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C22H34O13S6

Molecular Weight

698.03

AlogP

-0.19

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

22.0

Polar Surface Area

167.03

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	33250-21-4
NORMAN SUSDAT
PubChem	118423

Resources

Reference

CAS NUMBER

33250-21-4

NORMAN SUSDAT

PubChem

118423

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

2-[[3-[(MERCAPTOACETYL)OXY]-2,2-BIS[[(MERCAPTOACETYL)OXY]METHYL]PROPOXY]METHYL]-2-[[(MERCAPTOACETYL)OXY]METHYL]-1,3-PROPANEDIYL BIS(MERCAPTOACETATE)

Structure

Physicochemical Descriptors

Cross References