EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID40987629

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID40987629


InChI Key	DURYNXRIGZVXBX-UHFFFAOYSA-N
Smiles	S=C=S.C(N1CCCCC1)N1CCCCC1
InChI	InChI=1S/C11H22N2.CS2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2-1-3/h1-11H2;

InChI Key

DURYNXRIGZVXBX-UHFFFAOYSA-N

Smiles

S=C=S.C(N1CCCCC1)N1CCCCC1

InChI

InChI=1S/C11H22N2.CS2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2-1-3/h1-11H2;

Property Name	Value
Molecular Formula	C12H22N2S2
Molecular Weight	258.12
AlogP	2.93
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	6.48
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H22N2S2

Molecular Weight

258.12

AlogP

2.93

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

6.48

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	68133-93-7
NORMAN SUSDAT
PubChem	6455760

Resources

Reference

CAS NUMBER

68133-93-7

NORMAN SUSDAT

PubChem

6455760

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, 23^rd March 2026

CARBON DISULPHIDE - 1 1-METHYL-ENEBISPIPERDINE COPOLYMER

Structure

Physicochemical Descriptors

Cross References