EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RTI6WS7BYC
EPA CompTox	DTXSID9068823

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RTI6WS7BYC

EPA CompTox

DTXSID9068823


InChI Key	RGIIAYDCZSXHGL-UHFFFAOYSA-N
Smiles	OS(=O)(=O)CCc1ccncc1
InChI	InChI=1S/C7H9NO3S/c9-12(10,11)6-3-7-1-4-8-5-2-7/h1-2,4-5H,3,6H2,(H,9,10,11)

InChI Key

RGIIAYDCZSXHGL-UHFFFAOYSA-N

Smiles

OS(=O)(=O)CCc1ccncc1

InChI

InChI=1S/C7H9NO3S/c9-12(10,11)6-3-7-1-4-8-5-2-7/h1-2,4-5H,3,6H2,(H,9,10,11)

Property Name	Value
Molecular Formula	C7H9N1O3S1
Molecular Weight	187.03
AlogP	0.51
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	67.26
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H9N1O3S1

Molecular Weight

187.03

AlogP

0.51

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

67.26

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	53054-76-5
NORMAN SUSDAT
FDA SRS	RTI6WS7BYC
PubChem	5192417
ChemSpider	87328.0

Resources

Reference

CAS NUMBER

53054-76-5

NORMAN SUSDAT

FDA SRS

RTI6WS7BYC

PubChem

5192417

ChemSpider

87328.0

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

4-PYRIDINEETHANESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References