EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72G763P0UO
EPA CompTox	DTXSID4052471

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72G763P0UO

EPA CompTox

DTXSID4052471


InChI Key	KKVYOWPPMNSLCP-UHFFFAOYSA-N
Smiles	S=C(SSC(=S)N1CCOCC1)N1CCOCC1
InChI	InChI=1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2

InChI Key

KKVYOWPPMNSLCP-UHFFFAOYSA-N

Smiles

S=C(SSC(=S)N1CCOCC1)N1CCOCC1

InChI

InChI=1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2

Property Name	Value
Molecular Formula	C10H16N2O2S4
Molecular Weight	324.01
AlogP	1.6
Hydrogen Bond Acceptor	6.0
Polar Surface Area	24.94
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H16N2O2S4

Molecular Weight

324.01

AlogP

1.6

Hydrogen Bond Acceptor

6.0

Polar Surface Area

24.94

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	729-46-4
NORMAN SUSDAT
FDA SRS	72G763P0UO
PubChem	12892
ChemSpider	12359.0

Resources

Reference

CAS NUMBER

729-46-4

NORMAN SUSDAT

FDA SRS

72G763P0UO

PubChem

12892

ChemSpider

12359.0

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

4,4'-(DITHIODICARBONOTHIOYL)DIMORPHOLINE

Structure

Physicochemical Descriptors

Cross References