EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KN712V27AV
EPA CompTox	DTXSID50179412

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KN712V27AV

EPA CompTox

DTXSID50179412


InChI Key	YKCQHUPTHHPHGX-UHFFFAOYSA-N
Smiles	CCOC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChI	InChI=1S/C11H11NO5S/c1-2-17-10(13)7-12-11(14)8-5-3-4-6-9(8)18(12,15)16/h3-6H,2,7H2,1H3

InChI Key

YKCQHUPTHHPHGX-UHFFFAOYSA-N

Smiles

CCOC(=O)CN1C(=O)c2ccccc2S1(=O)=O

InChI

InChI=1S/C11H11NO5S/c1-2-17-10(13)7-12-11(14)8-5-3-4-6-9(8)18(12,15)16/h3-6H,2,7H2,1H3

Property Name	Value
Molecular Formula	C11H11N1O5S1
Molecular Weight	269.04
AlogP	0.39
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	80.75
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H11N1O5S1

Molecular Weight

269.04

AlogP

0.39

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

80.75

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	24683-20-3
NORMAN SUSDAT
FDA SRS	KN712V27AV
PubChem	607195
ChemSpider	527809.0

Resources

Reference

CAS NUMBER

24683-20-3

NORMAN SUSDAT

FDA SRS

KN712V27AV

PubChem

607195

ChemSpider

527809.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SACCHARIN N-(2-ACETIC ACID ETHYL ESTER)

Structure

Physicochemical Descriptors

Cross References