EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	CNIAMBARISEYEW-UHFFFAOYSA-N
Smiles	O=C(OCC(COC(=O)CCSCCCCCC)(COC(=O)CCSCCCCCC)COC(=O)CCSCCCCCC)CCSCCCCCC
InChI	InChI=1/C41H76O8S4/c1-5-9-13-17-25-50-29-21-37(42)46-33-41(34-47-38(43)22-30-51-26-18-14-10-6-2,35-48-39(44)23-31-52-27-19-15-11-7-3)36-49-40(45)24-32-53-28-20-16-12-8-4/h5-36H2,1-4H3

InChI Key

CNIAMBARISEYEW-UHFFFAOYSA-N

Smiles

O=C(OCC(COC(=O)CCSCCCCCC)(COC(=O)CCSCCCCCC)COC(=O)CCSCCCCCC)CCSCCCCCC

InChI

InChI=1/C41H76O8S4/c1-5-9-13-17-25-50-29-21-37(42)46-33-41(34-47-38(43)22-30-51-26-18-14-10-6-2,35-48-39(44)23-31-52-27-19-15-11-7-3)36-49-40(45)24-32-53-28-20-16-12-8-4/h5-36H2,1-4H3

Property Name	Value
Molecular Formula	C41H76O8S4
Molecular Weight	824.44
AlogP	10.96
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	40.0
Polar Surface Area	105.2
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C41H76O8S4

Molecular Weight

824.44

AlogP

10.96

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

40.0

Polar Surface Area

105.2

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	68092-48-8
NORMAN SUSDAT
PubChem	106573

Resources

Reference

CAS NUMBER

68092-48-8

NORMAN SUSDAT

PubChem

106573

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...

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Last update: Monday, 3 November 2025

2,2-BIS[[3-(HEXYLTHIO)-1-OXOPROPOXY]METHYL]PROPANE-1,3-DIYL BIS[3-(HEXYLTHIO)PROPIONATE]

Structure

Physicochemical Descriptors

Cross References