EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HJU535J932
EPA CompTox	DTXSID2065381

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HJU535J932

EPA CompTox

DTXSID2065381


InChI Key	KZKGEEGADAWJFS-UHFFFAOYSA-N
Smiles	COc1cc(c(N)cc1)S(=O)(=O)[O-]
InChI	InChI=1S/C7H9NO4S/c1-12-5-2-3-6(8)7(4-5)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

InChI Key

KZKGEEGADAWJFS-UHFFFAOYSA-N

Smiles

COc1cc(c(N)cc1)S(=O)(=O)[O-]

InChI

InChI=1S/C7H9NO4S/c1-12-5-2-3-6(8)7(4-5)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

Property Name	Value
Molecular Formula	C7H9N1O4S1
Molecular Weight	203.03
AlogP	0.52
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	89.62
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H9N1O4S1

Molecular Weight

203.03

AlogP

0.52

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

89.62

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	13244-33-2
NORMAN SUSDAT
FDA SRS	HJU535J932
PubChem	83260
ChemSpider	75124.0

Resources

Reference

CAS NUMBER

13244-33-2

NORMAN SUSDAT

FDA SRS

HJU535J932

PubChem

83260

ChemSpider

75124.0

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

BENZENESULFONIC ACID, 2-AMINO-5-METHOXY-

Structure

Physicochemical Descriptors

Cross References