EcoDrugPlus


Synonyms	Acesulfame
Status
Molecule Category	UNKNOWN
UNII	MA3UYZ6K1H
EPA CompTox	DTXSID0048006

Synonyms

Acesulfame

Status

Molecule Category

UNKNOWN

UNII

MA3UYZ6K1H

EPA CompTox

DTXSID0048006


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


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
Number of Rotational Bond	0.0
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

Number of Rotational Bond

0.0

Polar Surface Area

72.47

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
ChEBI	83501
ChEMBL	CHEMBL176687
FDA SRS	MA3UYZ6K1H
Human Metabolome Database	HMDB0033585
PDB	AUD
PubChem	36573
SureChEMBL	SCHEMBL3551
ZINC	ZINC000002009976

Resources

Reference

ChEBI

83501

ChEMBL

CHEMBL176687

FDA SRS

MA3UYZ6K1H

Human Metabolome Database

PDB

PubChem

SureChEMBL

ZINC


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ACESULFAME

Structure

Physicochemical Descriptors

Cross References