EcoDrugPlus


Synonyms	Acesulfame
Status
Molecule Category	Free-form
UNII	MA3UYZ6K1H
EPA CompTox	DTXSID0048006

Synonyms

Acesulfame

Status

Molecule Category

Free-form

UNII

MA3UYZ6K1H

EPA CompTox

DTXSID0048006


InChI Key	YGCFIWIQZPHFLU-UHFFFAOYSA-N
Smiles	CC1=CC(=O)NS(=O)(=O)O1
InChI	InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)

InChI Key

YGCFIWIQZPHFLU-UHFFFAOYSA-N

Smiles

CC1=CC(=O)NS(=O)(=O)O1

InChI

InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)

Property Name	Value
Molecular Formula	C4H5NO4S
Molecular Weight	163.15
AlogP	-0.72
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	72.47
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H5NO4S

Molecular Weight

163.15

AlogP

-0.72

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

72.47

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	33665-90-6
ChEBI	83501
ChEMBL	CHEMBL176687
FDA SRS	MA3UYZ6K1H
Human Metabolome Database	HMDB0033585
PDB	AUD
PubChem	36573
SureChEMBL	SCHEMBL3551
ZINC	ZINC000002009976

Resources

Reference

CAS NUMBER

ChEBI

ChEMBL

FDA SRS

Human Metabolome Database

PDB

PubChem

SureChEMBL

ZINC

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, 23^rd March 2026

ACESULFAME

Structure

Physicochemical Descriptors

Cross References