EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GU849F29RC
EPA CompTox	DTXSID10199590

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GU849F29RC

EPA CompTox

DTXSID10199590


InChI Key	XIBSUARVKSGYPL-UHFFFAOYSA-N
Smiles	O=C(N)C1=CC=C[N+](=C1)CCCS(=O)(=O)[O-]
InChI	InChI=1/C9H12N2O4S/c10-9(12)8-3-1-4-11(7-8)5-2-6-16(13,14)15/h1,3-4,7H,2,5-6H2,(H2-,10,12,13,14,15)

InChI Key

XIBSUARVKSGYPL-UHFFFAOYSA-N

Smiles

O=C(N)C1=CC=C[N+](=C1)CCCS(=O)(=O)[O-]

InChI

InChI=1/C9H12N2O4S/c10-9(12)8-3-1-4-11(7-8)5-2-6-16(13,14)15/h1,3-4,7H,2,5-6H2,(H2-,10,12,13,14,15)

Property Name	Value
Molecular Formula	C9H13N2O4S
Molecular Weight	244.05
AlogP	-0.21
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	105.16
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H13N2O4S

Molecular Weight

244.05

AlogP

-0.21

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

105.16

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	51652-08-5
NORMAN SUSDAT
FDA SRS	GU849F29RC
PubChem	103925

Resources

Reference

CAS NUMBER

51652-08-5

NORMAN SUSDAT

FDA SRS

GU849F29RC

PubChem

103925

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3-(AMINOCARBONYL)-1-(3-SULPHONATOPROPYL)PYRIDINIUM

Structure

Physicochemical Descriptors

Cross References