EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FVE3546HJ6
EPA CompTox	DTXSID7064524

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FVE3546HJ6

EPA CompTox

DTXSID7064524


InChI Key	OIXUWMYLRUBAHK-UHFFFAOYSA-N
Smiles	CCCCCCCCSCCC(=O)O
InChI	InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-9-14-10-8-11(12)13/h2-10H2,1H3,(H,12,13)

InChI Key

OIXUWMYLRUBAHK-UHFFFAOYSA-N

Smiles

CCCCCCCCSCCC(=O)O

InChI

InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-9-14-10-8-11(12)13/h2-10H2,1H3,(H,12,13)

Property Name	Value
Molecular Formula	C11H22O2S1
Molecular Weight	218.13
AlogP	3.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	37.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H22O2S1

Molecular Weight

218.13

AlogP

3.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

37.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6964-23-4
NORMAN SUSDAT
FDA SRS	FVE3546HJ6
PubChem	81416
ChemSpider	73463.0

Resources

Reference

CAS NUMBER

6964-23-4

NORMAN SUSDAT

FDA SRS

FVE3546HJ6

PubChem

81416

ChemSpider

73463.0

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

3-(OCTYLTHIO)PROPIONIC ACID

Structure

Physicochemical Descriptors

Cross References