EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Human Neurotoxin ; Food Contact Chemicals
Molecule Category	Free-form
UNII	X1FSB1OZPT
EPA CompTox	DTXSID5021465

Keyword(s):

Drinking Water Chemicals ; Human Neurotoxin ; Food Contact Chemicals

Molecule Category

Free-form

UNII

X1FSB1OZPT

EPA CompTox

DTXSID5021465


InChI Key	AWYFNIZYMPNGAI-UHFFFAOYSA-L
Smiles	[S-]C(=S)NCCNC([S-])=S
InChI	InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)/p-2

InChI Key

AWYFNIZYMPNGAI-UHFFFAOYSA-L

Smiles

[S-]C(=S)NCCNC([S-])=S

InChI

InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)/p-2

Property Name	Value
Molecular Formula	C4H8N2S4
Molecular Weight	209.94
AlogP	0.65
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	24.72
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H8N2S4

Molecular Weight

209.94

AlogP

0.65

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

24.72

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	12122-67-7
NORMAN SUSDAT
FDA SRS	X1FSB1OZPT
PubChem	102270072
ChemSpider	3437027.0

Resources

Reference

CAS NUMBER

12122-67-7

NORMAN SUSDAT

FDA SRS

X1FSB1OZPT

PubChem

102270072

ChemSpider

3437027.0

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

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Structure

Physicochemical Descriptors

Cross References