EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70200999

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70200999


InChI Key	ZGLLJEKDAHITBE-UHFFFAOYSA-N
Smiles	OC(=O)CSC1(CSC(CS1)(SCC(=O)O)SCC(=O)O)SCC(=O)O
InChI	InChI=1S/C12H16O8S6/c13-7(14)1-21-11(22-2-8(15)16)5-26-12(6-25-11,23-3-9(17)18)24-4-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

InChI Key

ZGLLJEKDAHITBE-UHFFFAOYSA-N

Smiles

OC(=O)CSC1(CSC(CS1)(SCC(=O)O)SCC(=O)O)SCC(=O)O

InChI

InChI=1S/C12H16O8S6/c13-7(14)1-21-11(22-2-8(15)16)5-26-12(6-25-11,23-3-9(17)18)24-4-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

Property Name	Value
Molecular Formula	C12H16O8S6
Molecular Weight	479.92
AlogP	2.05
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	149.2
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C12H16O8S6

Molecular Weight

479.92

AlogP

2.05

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

149.2

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	52959-43-0
NORMAN SUSDAT
PubChem	104370
ChemSpider	94222.0

Resources

Reference

CAS NUMBER

52959-43-0

NORMAN SUSDAT

PubChem

104370

ChemSpider

94222.0

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',2'',2'''-(1,4-DITHIANE-2,5-DIYLIDENETETRAKIS(THIO))TETRAKISACETIC ACID

Structure

Physicochemical Descriptors

Cross References