EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID80888601

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID80888601


InChI Key	SQPPTBVRPBXQPH-UHFFFAOYSA-M
Smiles	[Na+].[O-]S(=O)(=O)CCCCSC1=NNC(=S)S1
InChI	InChI=1S/C6H10N2O3S4.Na/c9-15(10,11)4-2-1-3-13-6-8-7-5(12)14-6;/h1-4H2,(H,7,12)(H,9,10,11);/q;+1/p-1

InChI Key

SQPPTBVRPBXQPH-UHFFFAOYSA-M

Smiles

[Na+].[O-]S(=O)(=O)CCCCSC1=NNC(=S)S1

InChI

InChI=1S/C6H10N2O3S4.Na/c9-15(10,11)4-2-1-3-13-6-8-7-5(12)14-6;/h1-4H2,(H,7,12)(H,9,10,11);/q;+1/p-1

Property Name	Value
Molecular Formula	C6H9N2NaO3S4
Molecular Weight	307.94
AlogP	-1.75
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	82.98
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C6H9N2NaO3S4

Molecular Weight

307.94

AlogP

-1.75

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

82.98

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	82911-32-8
NORMAN SUSDAT
PubChem	22950542

Resources

Reference

CAS NUMBER

82911-32-8

NORMAN SUSDAT

PubChem

22950542

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...

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Last update: Monday, 3 November 2025

1-BUTANESULFONIC ACID,4-[(4,5-DIHYDRO-5-THIOXO-1,3,4-THIADIAZOL-2-YL)THIO]-, MONOSODIUMSALT

Structure

Physicochemical Descriptors

Cross References