EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L3XVS4FHY6
EPA CompTox	DTXSID7070715

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L3XVS4FHY6

EPA CompTox

DTXSID7070715


InChI Key	WPTNLVDNPQJRAQ-UHFFFAOYSA-N
Smiles	CCCCCCSCCC(=O)OC
InChI	InChI=1S/C10H20O2S/c1-3-4-5-6-8-13-9-7-10(11)12-2/h3-9H2,1-2H3

InChI Key

WPTNLVDNPQJRAQ-UHFFFAOYSA-N

Smiles

CCCCCCSCCC(=O)OC

InChI

InChI=1S/C10H20O2S/c1-3-4-5-6-8-13-9-7-10(11)12-2/h3-9H2,1-2H3

Property Name	Value
Molecular Formula	C10H20O2S1
Molecular Weight	204.12
AlogP	2.86
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H20O2S1

Molecular Weight

204.12

AlogP

2.86

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	67859-54-5
NORMAN SUSDAT
FDA SRS	L3XVS4FHY6
PubChem	105828
ChemSpider	95377.0

Resources

Reference

CAS NUMBER

67859-54-5

NORMAN SUSDAT

FDA SRS

L3XVS4FHY6

PubChem

105828

ChemSpider

95377.0

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

METHYL 3-(HEXYLTHIO)PROPIONATE

Structure

Physicochemical Descriptors

Cross References