EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CR113982E5
EPA CompTox	DTXSID4048727

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CR113982E5

EPA CompTox

DTXSID4048727


InChI Key	KNBRWWCHBRQLNY-UHFFFAOYSA-N
Smiles	S=C(SSC(=S)N1CCCCC1)N1CCCCC1
InChI	InChI=1S/C12H20N2S4/c15-11(13-7-3-1-4-8-13)17-18-12(16)14-9-5-2-6-10-14/h1-10H2

InChI Key

KNBRWWCHBRQLNY-UHFFFAOYSA-N

Smiles

S=C(SSC(=S)N1CCCCC1)N1CCCCC1

InChI

InChI=1S/C12H20N2S4/c15-11(13-7-3-1-4-8-13)17-18-12(16)14-9-5-2-6-10-14/h1-10H2

Property Name	Value
Molecular Formula	C12H20N2S4
Molecular Weight	320.05
AlogP	3.91
Hydrogen Bond Acceptor	4.0
Polar Surface Area	6.48
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H20N2S4

Molecular Weight

320.05

AlogP

3.91

Hydrogen Bond Acceptor

4.0

Polar Surface Area

6.48

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	94-37-1
NORMAN SUSDAT
FDA SRS	CR113982E5
PubChem	7188
ChemSpider	6920.0

Resources

Reference

CAS NUMBER

94-37-1

NORMAN SUSDAT

FDA SRS

CR113982E5

PubChem

7188

ChemSpider

6920.0

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

DICYCLOPENTAMETHYLENETHIURAM DISULFIDE

Structure

Physicochemical Descriptors

Cross References