EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z6HTY55U4L
EPA CompTox	DTXSID60212980

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z6HTY55U4L

EPA CompTox

DTXSID60212980


InChI Key	DVECLMOWYVDJRM-UHFFFAOYSA-N
Smiles	[O-]S(=O)(=O)c1cnccc1
InChI	InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)

InChI Key

DVECLMOWYVDJRM-UHFFFAOYSA-N

Smiles

[O-]S(=O)(=O)c1cnccc1

InChI

InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)

Property Name	Value
Molecular Formula	C5H5N1O3S1
Molecular Weight	159.0
AlogP	0.33
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	67.26
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C5H5N1O3S1

Molecular Weight

159.0

AlogP

0.33

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

67.26

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	636-73-7
NORMAN SUSDAT
FDA SRS	Z6HTY55U4L
PubChem	1549497
ChemSpider	8145.0

Resources

Reference

CAS NUMBER

636-73-7

NORMAN SUSDAT

FDA SRS

Z6HTY55U4L

PubChem

1549497

ChemSpider

8145.0

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, 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-PYRIDINESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References