EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID50241128

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID50241128


InChI Key	UYHSNMZVVUTYKU-UHFFFAOYSA-M
Smiles	[K+].O=S(=O)([O-])CCCSC1=NC=2C=CC=CC2N1
InChI	InChI=1/C10H12N2O3S2.K/c13-17(14,15)7-3-6-16-10-11-8-4-1-2-5-9(8)12-10;/h1-2,4-5H,3,6-7H2,(H,11,12)(H,13,14,15);/q;+1/p-1

InChI Key

UYHSNMZVVUTYKU-UHFFFAOYSA-M

Smiles

[K+].O=S(=O)([O-])CCCSC1=NC=2C=CC=CC2N1

InChI

InChI=1/C10H12N2O3S2.K/c13-17(14,15)7-3-6-16-10-11-8-4-1-2-5-9(8)12-10;/h1-2,4-5H,3,6-7H2,(H,11,12)(H,13,14,15);/q;+1/p-1

Property Name	Value
Molecular Formula	C10H12N2O3S2
Molecular Weight	309.98
AlogP	-1.41
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	85.88
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H12N2O3S2

Molecular Weight

309.98

AlogP

-1.41

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

85.88

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	94231-61-5
NORMAN SUSDAT
PubChem	3024063

Resources

Reference

CAS NUMBER

94231-61-5

NORMAN SUSDAT

PubChem

3024063

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

POTASSIUM 3-(1H-BENZIMIDAZOL-2-YLTHIO)PROPANESULPHONATE

Structure

Physicochemical Descriptors

Cross References