EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QC3227JB2C
EPA CompTox	DTXSID50216614

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QC3227JB2C

EPA CompTox

DTXSID50216614


InChI Key	YWLDQSMTDJWJCC-UHFFFAOYSA-N
Smiles	COC(=O)CN1C(=O)c2c(cccc2)S1(=O)=O
InChI	InChI=1S/C10H9NO5S/c1-16-9(12)6-11-10(13)7-4-2-3-5-8(7)17(11,14)15/h2-5H,6H2,1H3

InChI Key

YWLDQSMTDJWJCC-UHFFFAOYSA-N

Smiles

COC(=O)CN1C(=O)c2c(cccc2)S1(=O)=O

InChI

InChI=1S/C10H9NO5S/c1-16-9(12)6-11-10(13)7-4-2-3-5-8(7)17(11,14)15/h2-5H,6H2,1H3

Property Name	Value
Molecular Formula	C10H9N1O5S1
Molecular Weight	255.02
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	80.75
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H9N1O5S1

Molecular Weight

255.02

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

80.75

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	6639-62-9
NORMAN SUSDAT
FDA SRS	QC3227JB2C
PubChem	81142
ChemSpider	73208.0

Resources

Reference

CAS NUMBER

6639-62-9

NORMAN SUSDAT

FDA SRS

QC3227JB2C

PubChem

81142

ChemSpider

73208.0

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 METHYL ESTER)

Structure

Physicochemical Descriptors

Cross References