EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YNA5NJ6GRJ
EPA CompTox	DTXSID50239808

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YNA5NJ6GRJ

EPA CompTox

DTXSID50239808


InChI Key	XUNHWOASMZRMOC-UHFFFAOYSA-N
Smiles	SCCC(=O)OCc1ccco1
InChI	InChI=1S/C8H10O3S/c9-8(3-5-12)11-6-7-2-1-4-10-7/h1-2,4,12H,3,5-6H2

InChI Key

XUNHWOASMZRMOC-UHFFFAOYSA-N

Smiles

SCCC(=O)OCc1ccco1

InChI

InChI=1S/C8H10O3S/c9-8(3-5-12)11-6-7-2-1-4-10-7/h1-2,4,12H,3,5-6H2

Property Name	Value
Molecular Formula	C8H10O3S1
Molecular Weight	186.04
AlogP	1.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	39.44
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H10O3S1

Molecular Weight

186.04

AlogP

1.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

39.44

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	93859-19-9
NORMAN SUSDAT
FDA SRS	YNA5NJ6GRJ
PubChem	3022729
ChemSpider	2289156.0

Resources

Reference

CAS NUMBER

93859-19-9

NORMAN SUSDAT

FDA SRS

YNA5NJ6GRJ

PubChem

3022729

ChemSpider

2289156.0

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

FURFURYL 3-MERCAPTOPROPIONATE

Structure

Physicochemical Descriptors

Cross References