EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40976235

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40976235


InChI Key	IARJOBRQDRUJBE-UHFFFAOYSA-N
Smiles	OCCSCC(O)COCC(OCC(O)CSCCO)COCC(O)CSCCO
InChI	InChI=1/C18H38O9S3/c19-1-4-28-12-15(22)7-25-10-18(27-9-17(24)14-30-6-3-21)11-26-8-16(23)13-29-5-2-20/h15-24H,1-14H2

InChI Key

IARJOBRQDRUJBE-UHFFFAOYSA-N

Smiles

OCCSCC(O)COCC(OCC(O)CSCCO)COCC(O)CSCCO

InChI

InChI=1/C18H38O9S3/c19-1-4-28-12-15(22)7-25-10-18(27-9-17(24)14-30-6-3-21)11-26-8-16(23)13-29-5-2-20/h15-24H,1-14H2

Property Name	Value
Molecular Formula	C18H38O9S3
Molecular Weight	494.17
AlogP	-1.34
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	23.0
Polar Surface Area	149.07
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C18H38O9S3

Molecular Weight

494.17

AlogP

-1.34

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

23.0

Polar Surface Area

149.07

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	60763-76-0
NORMAN SUSDAT
PubChem	108508

Resources

Reference

CAS NUMBER

60763-76-0

NORMAN SUSDAT

PubChem

108508

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

9-[2-HYDROXY-3-[(2-HYDROXYETHYL)THIO]PROPOXY]-7,11-DIOXA-3,15-DITHIAHEPTADECANE-1,5,13,17-TETROL

Structure

Physicochemical Descriptors

Cross References