EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2YCZ69R75T
EPA CompTox	DTXSID4037538

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2YCZ69R75T

EPA CompTox

DTXSID4037538


InChI Key	QPNPEPLJFIUWDM-UHFFFAOYSA-N
Smiles	CCO[P](=O)(OCC)SCS[P](=S)(OCC)OCC;CCOP(=O)(OCC)SCSP(=S)(OCC)OCC
InChI	InChI=1S/C9H22O5P2S3/c1-5-11-15(10,12-6-2)18-9-19-16(17,13-7-3)14-8-4/h5-9H2,1-4H3

InChI Key

QPNPEPLJFIUWDM-UHFFFAOYSA-N

Smiles

CCO[P](=O)(OCC)SCS[P](=S)(OCC)OCC;CCOP(=O)(OCC)SCSP(=S)(OCC)OCC

InChI

InChI=1S/C9H22O5P2S3/c1-5-11-15(10,12-6-2)18-9-19-16(17,13-7-3)14-8-4/h5-9H2,1-4H3

Property Name	Value
Molecular Formula	C9H22O5P2S3
Molecular Weight	368.01
AlogP	4.89
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	12.0
Polar Surface Area	53.99
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C9H22O5P2S3

Molecular Weight

368.01

AlogP

4.89

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

12.0

Polar Surface Area

53.99

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	17356-42-2
NORMAN SUSDAT
FDA SRS	2YCZ69R75T

Resources

Reference

CAS NUMBER

17356-42-2

NORMAN SUSDAT

FDA SRS

2YCZ69R75T

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

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Structure

Physicochemical Descriptors

Cross References