EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30340264

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30340264


InChI Key	AAXCXJDQWSSCHL-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2=O
InChI	InChI=1S/C11H13NO3S/c1-9-4-6-10(7-5-9)16(14,15)12-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3

InChI Key

AAXCXJDQWSSCHL-UHFFFAOYSA-N

Smiles

CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2=O

InChI

InChI=1S/C11H13NO3S/c1-9-4-6-10(7-5-9)16(14,15)12-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3

Property Name	Value
Molecular Formula	C11H13N1O3S1
Molecular Weight	239.06
AlogP	1.31
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	54.45
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H13N1O3S1

Molecular Weight

239.06

AlogP

1.31

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

54.45

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	10019-95-1
NORMAN SUSDAT
PubChem	563071
ChemSpider	489491.0

Resources

Reference

CAS NUMBER

10019-95-1

NORMAN SUSDAT

PubChem

563071

ChemSpider

489491.0

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

1-(P-TOLUENESULFONYL)-2-PYRROLIDINONE

Structure

Physicochemical Descriptors

Cross References