EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10182886

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10182886


InChI Key	ORIMSSAVRBFOSZ-UHFFFAOYSA-N
Smiles	O=C(OCC(OC(=O)C(C(=O)C)C(=O)C)SC(OC(=O)C(C(=O)C)C(=O)C)COC(=O)C(C(=O)C)C(=O)C)C(C(=O)C)C(=O)C
InChI	InChI=1/C28H34O16S/c1-11(29)21(12(2)30)25(37)41-9-19(43-27(39)23(15(5)33)16(6)34)45-20(44-28(40)24(17(7)35)18(8)36)10-42-26(38)22(13(3)31)14(4)32/h19-24H,9-10H2,1-8H3

InChI Key

ORIMSSAVRBFOSZ-UHFFFAOYSA-N

Smiles

O=C(OCC(OC(=O)C(C(=O)C)C(=O)C)SC(OC(=O)C(C(=O)C)C(=O)C)COC(=O)C(C(=O)C)C(=O)C)C(C(=O)C)C(=O)C

InChI

InChI=1/C28H34O16S/c1-11(29)21(12(2)30)25(37)41-9-19(43-27(39)23(15(5)33)16(6)34)45-20(44-28(40)24(17(7)35)18(8)36)10-42-26(38)22(13(3)31)14(4)32/h19-24H,9-10H2,1-8H3

Property Name	Value
Molecular Formula	C28H34O16S
Molecular Weight	658.16
AlogP	-0.28
Hydrogen Bond Acceptor	17.0
Number of Rotational Bond	20.0
Polar Surface Area	241.76
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C28H34O16S

Molecular Weight

658.16

AlogP

-0.28

Hydrogen Bond Acceptor

17.0

Number of Rotational Bond

20.0

Polar Surface Area

241.76

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	28722-25-0
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

28722-25-0

NORMAN SUSDAT

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'-THIOBIS(ETHYL ACETOACETATE)

Structure

Physicochemical Descriptors

Cross References