EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9G2ET7KLZ9
EPA CompTox	DTXSID1067918

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9G2ET7KLZ9

EPA CompTox

DTXSID1067918


InChI Key	AXXUFOMEPPBIHV-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)OCCSCCOC(=O)C(=C)C
InChI	InChI=1S/C12H18O4S/c1-9(2)11(13)15-5-7-17-8-6-16-12(14)10(3)4/h1,3,5-8H2,2,4H3

InChI Key

AXXUFOMEPPBIHV-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)OCCSCCOC(=O)C(=C)C

InChI

InChI=1S/C12H18O4S/c1-9(2)11(13)15-5-7-17-8-6-16-12(14)10(3)4/h1,3,5-8H2,2,4H3

Property Name	Value
Molecular Formula	C12H18O4S1
Molecular Weight	258.09
AlogP	1.96
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	52.6
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H18O4S1

Molecular Weight

258.09

AlogP

1.96

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

52.6

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	35411-32-6
NORMAN SUSDAT
FDA SRS	9G2ET7KLZ9
PubChem	118816
ChemSpider	106171.0

Resources

Reference

CAS NUMBER

35411-32-6

NORMAN SUSDAT

FDA SRS

9G2ET7KLZ9

PubChem

118816

ChemSpider

106171.0

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

2-PROPENOIC ACID, 2-METHYL-, THIODI-2,1-ETHANEDIYL ESTER

Structure

Physicochemical Descriptors

Cross References