EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NL38N37UGQ
EPA CompTox	DTXSID50170101

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NL38N37UGQ

EPA CompTox

DTXSID50170101


InChI Key	JWWGTYCXARQFOT-UHFFFAOYSA-N
Smiles	OC(=O)c1c[nH]c(=S)cc1
InChI	InChI=1S/C6H5NO2S/c8-6(9)4-1-2-5(10)7-3-4/h1-3H,(H,7,10)(H,8,9)

InChI Key

JWWGTYCXARQFOT-UHFFFAOYSA-N

Smiles

OC(=O)c1c[nH]c(=S)cc1

InChI

InChI=1S/C6H5NO2S/c8-6(9)4-1-2-5(10)7-3-4/h1-3H,(H,7,10)(H,8,9)

Property Name	Value
Molecular Formula	C6H5N1O2S1
Molecular Weight	155.0
AlogP	1.07
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	50.19
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H5N1O2S1

Molecular Weight

155.0

AlogP

1.07

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

50.19

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	17624-07-6
NORMAN SUSDAT
FDA SRS	NL38N37UGQ
PubChem	819384
ChemSpider	715895.0

Resources

Reference

CAS NUMBER

17624-07-6

NORMAN SUSDAT

FDA SRS

NL38N37UGQ

PubChem

819384

ChemSpider

715895.0

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

6-MERCAPTO-3-PYRIDINECARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References