EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80891438

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80891438


InChI Key	APSJUNFBAXIXLK-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C(=O)C(C)N2CCCC2
InChI	InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3

InChI Key

APSJUNFBAXIXLK-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C(=O)C(C)N2CCCC2

InChI

InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3

Property Name	Value
Molecular Formula	C14H19N1O1
Molecular Weight	217.15
AlogP	2.66
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	20.31
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H19N1O1

Molecular Weight

217.15

AlogP

2.66

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

20.31

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	28117-80-8
NORMAN SUSDAT
PubChem	6430745
ChemSpider	4936084.0

Resources

Reference

CAS NUMBER

28117-80-8

NORMAN SUSDAT

PubChem

6430745

ChemSpider

4936084.0

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

4'-METHYL-ALPHA-PYRROLIDINOPROPIOPHENONE

Structure

Physicochemical Descriptors

Cross References