EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	RKRWNUJRTRJCND-UHFFFAOYSA-N
Smiles	O=C(OCC(COC(=O)CCSCCCCCCCC)(COC(=O)CCSCCCCCCCC)COC(=O)CCSCCCCCCCC)CCSCCCCCCCC
InChI	InChI=1/C49H92O8S4/c1-5-9-13-17-21-25-33-58-37-29-45(50)54-41-49(42-55-46(51)30-38-59-34-26-22-18-14-10-6-2,43-56-47(52)31-39-60-35-27-23-19-15-11-7-3)44-57-48(53)32-40-61-36-28-24-20-16-12-8-4/h5-44H2,1-4H3

InChI Key

RKRWNUJRTRJCND-UHFFFAOYSA-N

Smiles

O=C(OCC(COC(=O)CCSCCCCCCCC)(COC(=O)CCSCCCCCCCC)COC(=O)CCSCCCCCCCC)CCSCCCCCCCC

InChI

InChI=1/C49H92O8S4/c1-5-9-13-17-21-25-33-58-37-29-45(50)54-41-49(42-55-46(51)30-38-59-34-26-22-18-14-10-6-2,43-56-47(52)31-39-60-35-27-23-19-15-11-7-3)44-57-48(53)32-40-61-36-28-24-20-16-12-8-4/h5-44H2,1-4H3

Property Name	Value
Molecular Formula	C49H92O8S4
Molecular Weight	936.57
AlogP	14.08
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	48.0
Polar Surface Area	105.2
Heavy Atoms	61.0

Property Name

Value

Molecular Formula

C49H92O8S4

Molecular Weight

936.57

AlogP

14.08

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

48.0

Polar Surface Area

105.2

Heavy Atoms

61.0

Resources	Reference
CAS NUMBER	70942-42-6
NORMAN SUSDAT
PubChem	166158

Resources

Reference

CAS NUMBER

70942-42-6

NORMAN SUSDAT

PubChem

166158

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

Structure

Physicochemical Descriptors

Cross References