EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QE27AMZ5ZC
EPA CompTox	DTXSID6058974

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QE27AMZ5ZC

EPA CompTox

DTXSID6058974


InChI Key	FOINSAWEWXUXPQ-UHFFFAOYSA-N
Smiles	CC(=O)Nc1cc(N)c(cc1)S(=O)(=O)O
InChI	InChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-8(7(9)4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)

InChI Key

FOINSAWEWXUXPQ-UHFFFAOYSA-N

Smiles

CC(=O)Nc1cc(N)c(cc1)S(=O)(=O)O

InChI

InChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-8(7(9)4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)

Property Name	Value
Molecular Formula	C8H10N2O4S1
Molecular Weight	230.04
AlogP	1.12
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	112.98
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H10N2O4S1

Molecular Weight

230.04

AlogP

1.12

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

112.98

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	88-64-2
NORMAN SUSDAT
FDA SRS	QE27AMZ5ZC
PubChem	6939
ChemSpider	6673.0

Resources

Reference

CAS NUMBER

88-64-2

NORMAN SUSDAT

FDA SRS

QE27AMZ5ZC

PubChem

6939

ChemSpider

6673.0

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, 4-(ACETYLAMINO)-2-AMINO-

Structure

Physicochemical Descriptors

Cross References