EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9A9M9083NL
EPA CompTox	DTXSID8041901

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9A9M9083NL

EPA CompTox

DTXSID8041901


InChI Key	BKVJOVPVLOJPKJ-UHFFFAOYSA-N
Smiles	CCOP(=S)(OCC)SCCS(=O)(=O)CC
InChI	InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3

InChI Key

BKVJOVPVLOJPKJ-UHFFFAOYSA-N

Smiles

CCOP(=S)(OCC)SCCS(=O)(=O)CC

InChI

InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3

Property Name	Value
Molecular Formula	C8H19O4P1S3
Molecular Weight	306.02
AlogP	2.45
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	52.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H19O4P1S3

Molecular Weight

306.02

AlogP

2.45

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

52.6

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2497-06-5
NORMAN SUSDAT
FDA SRS	9A9M9083NL
PubChem	17241
ChemSpider	16320.0

Resources

Reference

CAS NUMBER

2497-06-5

NORMAN SUSDAT

FDA SRS

9A9M9083NL

PubChem

17241

ChemSpider

16320.0

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

DISULFOTON SULFONE

Structure

Physicochemical Descriptors

Cross References