EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50196821

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50196821


InChI Key	XQGWHYCLQRSQSQ-UHFFFAOYSA-N
Smiles	CN(CC(O)=O)S(=O)(=O)c1ccccc1
InChI	InChI=1S/C9H11NO4S/c1-10(7-9(11)12)15(13,14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)

InChI Key

XQGWHYCLQRSQSQ-UHFFFAOYSA-N

Smiles

CN(CC(O)=O)S(=O)(=O)c1ccccc1

InChI

InChI=1S/C9H11NO4S/c1-10(7-9(11)12)15(13,14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H11N1O4S1
Molecular Weight	229.04
AlogP	0.39
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	74.68
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H11N1O4S1

Molecular Weight

229.04

AlogP

0.39

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

74.68

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	46376-16-3
NORMAN SUSDAT
PubChem	4379
ChemSpider	4226.0

Resources

Reference

CAS NUMBER

46376-16-3

NORMAN SUSDAT

PubChem

4379

ChemSpider

4226.0

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

GLYCINE, N-METHYL-N-(PHENYLSULFONYL)-

Structure

Physicochemical Descriptors

Cross References