EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8044919

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8044919


InChI Key	IMQFZQVZKBIPCQ-UHFFFAOYSA-N
Smiles	CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChI	InChI=1S/C15H26O6S3/c1-2-15(9-19-12(16)3-6-22,10-20-13(17)4-7-23)11-21-14(18)5-8-24/h22-24H,2-11H2,1H3

InChI Key

IMQFZQVZKBIPCQ-UHFFFAOYSA-N

Smiles

CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS

InChI

InChI=1S/C15H26O6S3/c1-2-15(9-19-12(16)3-6-22,10-20-13(17)4-7-23)11-21-14(18)5-8-24/h22-24H,2-11H2,1H3

Property Name	Value
Molecular Formula	C15H26O6S3
Molecular Weight	398.09
AlogP	1.97
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	78.9
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H26O6S3

Molecular Weight

398.09

AlogP

1.97

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

78.9

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	33007-83-9
NORMAN SUSDAT
PubChem	118379
ChemSpider	105802.0

Resources

Reference

CAS NUMBER

33007-83-9

NORMAN SUSDAT

PubChem

118379

ChemSpider

105802.0

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

2,2-BIS{[(3-SULFANYLPROPANOYL)OXY]METHYL}BUTYL 3-SULFANYLPROPANOATE

Structure

Physicochemical Descriptors

Cross References