EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4F7C53QM7T
EPA CompTox	DTXSID2066804

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4F7C53QM7T

EPA CompTox

DTXSID2066804


InChI Key	HAQZWTGSNCDKTK-UHFFFAOYSA-N
Smiles	SCCC(=O)OCCOC(=O)CCS
InChI	InChI=1S/C8H14O4S2/c9-7(1-5-13)11-3-4-12-8(10)2-6-14/h13-14H,1-6H2

InChI Key

HAQZWTGSNCDKTK-UHFFFAOYSA-N

Smiles

SCCC(=O)OCCOC(=O)CCS

InChI

InChI=1S/C8H14O4S2/c9-7(1-5-13)11-3-4-12-8(10)2-6-14/h13-14H,1-6H2

Property Name	Value
Molecular Formula	C8H14O4S2
Molecular Weight	238.03
AlogP	0.71
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	52.6
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H14O4S2

Molecular Weight

238.03

AlogP

0.71

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

52.6

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	22504-50-3
NORMAN SUSDAT
FDA SRS	4F7C53QM7T
PubChem	89735
ChemSpider	80994.0

Resources

Reference

CAS NUMBER

22504-50-3

NORMAN SUSDAT

FDA SRS

4F7C53QM7T

PubChem

89735

ChemSpider

80994.0

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

1,2-ETHANEDIYL 3'-MERCAPTOPROPIONATE

Structure

Physicochemical Descriptors

Cross References