EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WL7MDR2ZN2
EPA CompTox	DTXSID70222858

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WL7MDR2ZN2

EPA CompTox

DTXSID70222858


InChI Key	KMTASGXMTBUSSP-UHFFFAOYSA-N
Smiles	CC(C)CN1CCC(=O)CC1
InChI	InChI=1S/C9H17NO/c1-8(2)7-10-5-3-9(11)4-6-10/h8H,3-7H2,1-2H3

InChI Key

KMTASGXMTBUSSP-UHFFFAOYSA-N

Smiles

CC(C)CN1CCC(=O)CC1

InChI

InChI=1S/C9H17NO/c1-8(2)7-10-5-3-9(11)4-6-10/h8H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C9H17N1O1
Molecular Weight	155.13
AlogP	1.31
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	20.31
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H17N1O1

Molecular Weight

155.13

AlogP

1.31

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

20.31

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	72544-16-2
NORMAN SUSDAT
FDA SRS	WL7MDR2ZN2
PubChem	4202451
ChemSpider	3412591.0

Resources

Reference

CAS NUMBER

72544-16-2

NORMAN SUSDAT

FDA SRS

WL7MDR2ZN2

PubChem

4202451

ChemSpider

3412591.0

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-ISOBUTYL-4-PIPERIDONE

Structure

Physicochemical Descriptors

Cross References