EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70233045

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70233045


InChI Key	WUAYEQCHCBAXFU-UHFFFAOYSA-N
Smiles	CCCCCCCCCCSCC(=O)OCC(CC)(COC(=O)CSCCCCCCCCCC)COC(=O)CSCCCCCCCCCC
InChI	InChI=1S/C42H80O6S3/c1-5-9-12-15-18-21-24-27-30-49-33-39(43)46-36-42(8-4,37-47-40(44)34-50-31-28-25-22-19-16-13-10-6-2)38-48-41(45)35-51-32-29-26-23-20-17-14-11-7-3/h5-38H2,1-4H3

InChI Key

WUAYEQCHCBAXFU-UHFFFAOYSA-N

Smiles

CCCCCCCCCCSCC(=O)OCC(CC)(COC(=O)CSCCCCCCCCCC)COC(=O)CSCCCCCCCCCC

InChI

InChI=1S/C42H80O6S3/c1-5-9-12-15-18-21-24-27-30-49-33-39(43)46-36-42(8-4,37-47-40(44)34-50-31-28-25-22-19-16-13-10-6-2)38-48-41(45)35-51-32-29-26-23-20-17-14-11-7-3/h5-38H2,1-4H3

Property Name	Value
Molecular Formula	C42H80O6S3
Molecular Weight	776.51
AlogP	12.63
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	40.0
Polar Surface Area	78.9
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C42H80O6S3

Molecular Weight

776.51

AlogP

12.63

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

40.0

Polar Surface Area

78.9

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	84145-16-4
NORMAN SUSDAT
PubChem	44144926
ChemSpider	21164045.0

Resources

Reference

CAS NUMBER

84145-16-4

NORMAN SUSDAT

PubChem

44144926

ChemSpider

21164045.0

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...

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Last update: Monday, 3 November 2025

2-((((DECYLTHIO)ACETYL)OXY)METHYL)-2-ETHYL-1,3-PROPANEDIYL BIS((DECYLTHIO)ACETATE)

Structure

Physicochemical Descriptors

Cross References