EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z4DG8A9A52
EPA CompTox	DTXSID60176518

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z4DG8A9A52

EPA CompTox

DTXSID60176518


InChI Key	YUWSENDKBFKEMK-UHFFFAOYSA-N
Smiles	COC(=O)CCCN1CCCC1
InChI	InChI=1S/C9H17NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h2-8H2,1H3

InChI Key

YUWSENDKBFKEMK-UHFFFAOYSA-N

Smiles

COC(=O)CCCN1CCCC1

InChI

InChI=1S/C9H17NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h2-8H2,1H3

Property Name	Value
Molecular Formula	C9H17N1O2
Molecular Weight	171.13
AlogP	1.04
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	29.54
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H17N1O2

Molecular Weight

171.13

AlogP

1.04

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

29.54

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	22041-24-3
NORMAN SUSDAT
FDA SRS	Z4DG8A9A52
PubChem	30905
ChemSpider	28673.0

Resources

Reference

CAS NUMBER

22041-24-3

NORMAN SUSDAT

FDA SRS

Z4DG8A9A52

PubChem

30905

ChemSpider

28673.0

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

BUTYRIC ACID, 4-(PYRROLIDIN-1-YL)-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References