EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZQ2G9XSK6V
EPA CompTox	DTXSID00163861

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZQ2G9XSK6V

EPA CompTox

DTXSID00163861


InChI Key	KWQMSQIIPCKLHJ-UHFFFAOYSA-N
Smiles	COc1c(Nc2c(cc(N)cc2)S(=O)(=O)O)cccc1
InChI	InChI=1S/C13H14N2O4S/c1-19-12-5-3-2-4-10(12)15-11-7-6-9(14)8-13(11)20(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18)

InChI Key

KWQMSQIIPCKLHJ-UHFFFAOYSA-N

Smiles

COc1c(Nc2c(cc(N)cc2)S(=O)(=O)O)cccc1

InChI

InChI=1S/C13H14N2O4S/c1-19-12-5-3-2-4-10(12)15-11-7-6-9(14)8-13(11)20(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18)

Property Name	Value
Molecular Formula	C13H14N2O4S1
Molecular Weight	294.07
AlogP	2.27
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	101.65
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H14N2O4S1

Molecular Weight

294.07

AlogP

2.27

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

101.65

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	148-54-9
NORMAN SUSDAT
FDA SRS	ZQ2G9XSK6V
PubChem	67360
ChemSpider	60690.0

Resources

Reference

CAS NUMBER

148-54-9

NORMAN SUSDAT

FDA SRS

ZQ2G9XSK6V

PubChem

67360

ChemSpider

60690.0

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-((2-METHOXYPHENYL)AMINO)BENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References