EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	QQ848SE7FS
EPA CompTox	DTXSID3068889

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

QQ848SE7FS

EPA CompTox

DTXSID3068889


InChI Key	AMZPPWFHMNMIEI-UHFFFAOYSA-M
Smiles	[Na+].[O-]S(=O)(=O)c1ccc2[nH]c(=S)[nH]c2c1
InChI	InChI=1S/C7H6N2O3S2/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13)(H,10,11,12)

InChI Key

AMZPPWFHMNMIEI-UHFFFAOYSA-M

Smiles

[Na+].[O-]S(=O)(=O)c1ccc2[nH]c(=S)[nH]c2c1

InChI

InChI=1S/C7H6N2O3S2/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13)(H,10,11,12)

Property Name	Value
Molecular Formula	C7H6N2O3S2
Molecular Weight	229.98
AlogP	1.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	83.05
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H6N2O3S2

Molecular Weight

229.98

AlogP

1.1

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

83.05

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	53918-03-9
NORMAN SUSDAT
FDA SRS	QQ848SE7FS
PubChem	3745949
ChemSpider	2019750.0

Resources

Reference

CAS NUMBER

53918-03-9

NORMAN SUSDAT

FDA SRS

QQ848SE7FS

PubChem

3745949

ChemSpider

2019750.0

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

1H-BENZIMIDAZOLE-5-SULFONIC ACID, 2,3-DIHYDRO-2-THIOXO-, MONOSODIUM SALT

Structure

Physicochemical Descriptors

Cross References