EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20184513

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20184513


InChI Key	IDJCCRRYIMWLSQ-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)N1CCCC1=O
InChI	InChI=1S/C11H13NO2/c1-14-10-6-4-9(5-7-10)12-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3

InChI Key

IDJCCRRYIMWLSQ-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)N1CCCC1=O

InChI

InChI=1S/C11H13NO2/c1-14-10-6-4-9(5-7-10)12-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3

Property Name	Value
Molecular Formula	C11H13N1O2
Molecular Weight	191.09
AlogP	1.82
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	29.54
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H13N1O2

Molecular Weight

191.09

AlogP

1.82

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

29.54

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	30425-47-9
NORMAN SUSDAT
PubChem	121705
ChemSpider	108592.0

Resources

Reference

CAS NUMBER

30425-47-9

NORMAN SUSDAT

PubChem

121705

ChemSpider

108592.0

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-(4-METHOXYPHENYL)PYRROLIDIN-2-ONE

Structure

Physicochemical Descriptors

Cross References