EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RSO143122K
EPA CompTox	DTXSID4037582

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RSO143122K

EPA CompTox

DTXSID4037582


InChI Key	PZIRJMYRYORVIT-UHFFFAOYSA-N
Smiles	CCS(=O)(=O)CCSP(=O)(OC)OC
InChI	InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3

InChI Key

PZIRJMYRYORVIT-UHFFFAOYSA-N

Smiles

CCS(=O)(=O)CCSP(=O)(OC)OC

InChI

InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3

Property Name	Value
Molecular Formula	C6H15O5P1S2
Molecular Weight	262.01
AlogP	1.56
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	69.67
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H15O5P1S2

Molecular Weight

262.01

AlogP

1.56

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

69.67

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	17040-19-6
NORMAN SUSDAT
FDA SRS	RSO143122K
PubChem	28213
ChemSpider	26248.0

Resources

Reference

CAS NUMBER

17040-19-6

NORMAN SUSDAT

FDA SRS

RSO143122K

PubChem

28213

ChemSpider

26248.0

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, 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

DEMETON-S-METHYLSULPHON

Structure

Physicochemical Descriptors

Cross References