EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3067231

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3067231


InChI Key	VDZNRBPIVGKYDI-UHFFFAOYSA-N
Smiles	CC(C)CCCCCOC(=O)CCSCCC(=O)OCCCCCC(C)C
InChI	InChI=1S/C22H42O4S/c1-19(2)11-7-5-9-15-25-21(23)13-17-27-18-14-22(24)26-16-10-6-8-12-20(3)4/h19-20H,5-18H2,1-4H3

InChI Key

VDZNRBPIVGKYDI-UHFFFAOYSA-N

Smiles

CC(C)CCCCCOC(=O)CCSCCC(=O)OCCCCCC(C)C

InChI

InChI=1S/C22H42O4S/c1-19(2)11-7-5-9-15-25-21(23)13-17-27-18-14-22(24)26-16-10-6-8-12-20(3)4/h19-20H,5-18H2,1-4H3

Property Name	Value
Molecular Formula	C22H42O4S1
Molecular Weight	402.28
AlogP	6.02
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	18.0
Polar Surface Area	52.6
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H42O4S1

Molecular Weight

402.28

AlogP

6.02

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

18.0

Polar Surface Area

52.6

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	26655-40-3
NORMAN SUSDAT
PubChem	117836
ChemSpider	105298.0

Resources

Reference

CAS NUMBER

26655-40-3

NORMAN SUSDAT

PubChem

117836

ChemSpider

105298.0

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

PROPANOIC ACID, 3,3'-THIOBIS-, DIISOOCTYL ESTER

Structure

Physicochemical Descriptors

Cross References