EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4X4F7PK98H
EPA CompTox	DTXSID10173037

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4X4F7PK98H

EPA CompTox

DTXSID10173037


InChI Key	WQFYZWXFKNXUQD-UHFFFAOYSA-N
Smiles	CCSC(=C[N+](=O)[O-])SCC
InChI	InChI=1S/C6H11NO2S2/c1-3-10-6(11-4-2)5-7(8)9/h5H,3-4H2,1-2H3

InChI Key

WQFYZWXFKNXUQD-UHFFFAOYSA-N

Smiles

CCSC(=C[N+](=O)[O-])SCC

InChI

InChI=1S/C6H11NO2S2/c1-3-10-6(11-4-2)5-7(8)9/h5H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C6H11N1O2S2
Molecular Weight	193.02
AlogP	2.57
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	43.14
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H11N1O2S2

Molecular Weight

193.02

AlogP

2.57

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

43.14

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	19419-96-6
NORMAN SUSDAT
FDA SRS	4X4F7PK98H
PubChem	86870
ChemSpider	78367.0

Resources

Reference

CAS NUMBER

19419-96-6

NORMAN SUSDAT

FDA SRS

4X4F7PK98H

PubChem

86870

ChemSpider

78367.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,1-BIS(ETHYLTHIO)-2-NITROETHYLENE

Structure

Physicochemical Descriptors

Cross References