EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5848522F8L
EPA CompTox	DTXSID90208730

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5848522F8L

EPA CompTox

DTXSID90208730


InChI Key	RAPTZNFAMIHBTG-UHFFFAOYSA-N
Smiles	CC(C)CC(=O)N1CCCC1
InChI	InChI=1S/C9H17NO/c1-8(2)7-9(11)10-5-3-4-6-10/h8H,3-7H2,1-2H3

InChI Key

RAPTZNFAMIHBTG-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)N1CCCC1

InChI

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

Property Name	Value
Molecular Formula	C9H17N1O1
Molecular Weight	155.13
AlogP	1.65
Hydrogen Bond Acceptor	1.0
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

1.65

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.31

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	60026-17-7
NORMAN SUSDAT
FDA SRS	5848522F8L
PubChem	108876
ChemSpider	84846.0

Resources

Reference

CAS NUMBER

60026-17-7

NORMAN SUSDAT

FDA SRS

5848522F8L

PubChem

108876

ChemSpider

84846.0

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-(3-METHYLBUTYL)PYRROLIDINE

Structure

Physicochemical Descriptors

Cross References