EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PZ6RJQ5U3W
EPA CompTox	DTXSID80182590

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PZ6RJQ5U3W

EPA CompTox

DTXSID80182590


InChI Key	SILINKWDNDDXTL-UHFFFAOYSA-N
Smiles	Nc1ccc(O)c(c1)S(=O)(=O)O
InChI	InChI=1S/C6H7NO4S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,8H,7H2,(H,9,10,11)

InChI Key

SILINKWDNDDXTL-UHFFFAOYSA-N

Smiles

Nc1ccc(O)c(c1)S(=O)(=O)O

InChI

InChI=1S/C6H7NO4S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,8H,7H2,(H,9,10,11)

Property Name	Value
Molecular Formula	C6H7N1O4S1
Molecular Weight	189.01
AlogP	0.22
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	100.62
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H7N1O4S1

Molecular Weight

189.01

AlogP

0.22

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

100.62

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2835-04-3
NORMAN SUSDAT
FDA SRS	PZ6RJQ5U3W
PubChem	76076
ChemSpider	68565.0

Resources

Reference

CAS NUMBER

2835-04-3

NORMAN SUSDAT

FDA SRS

PZ6RJQ5U3W

PubChem

76076

ChemSpider

68565.0

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

5-AMINO-2-HYDROXYBENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References