EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y4B3AXV4I4
EPA CompTox	DTXSID201016919

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y4B3AXV4I4

EPA CompTox

DTXSID201016919


InChI Key	GSESDIFGJCCBHN-UHFFFAOYSA-N
Smiles	CCC(C(=O)C1=CC=CC=C1)N2CCCC2
InChI	InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3

InChI Key

GSESDIFGJCCBHN-UHFFFAOYSA-N

Smiles

CCC(C(=O)C1=CC=CC=C1)N2CCCC2

InChI

InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3

Property Name	Value
Molecular Formula	C14H19N1O1
Molecular Weight	217.15
AlogP	2.74
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	20.31
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H19N1O1

Molecular Weight

217.15

AlogP

2.74

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

20.31

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	13415-82-2
NORMAN SUSDAT
FDA SRS	Y4B3AXV4I4
PubChem	23199082
ChemSpider	16251917.0

Resources

Reference

CAS NUMBER

13415-82-2

NORMAN SUSDAT

FDA SRS

Y4B3AXV4I4

PubChem

23199082

ChemSpider

16251917.0

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-PHENYL-2-(PYRROLIDIN-1-YL)BUTAN-1-ONE

Structure

Physicochemical Descriptors

Cross References