EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RFD4894GVJ
EPA CompTox	DTXSID5052204

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RFD4894GVJ

EPA CompTox

DTXSID5052204


InChI Key	AASUNBIGKXSKNF-UHFFFAOYSA-N
Smiles	C/C=C(C)/C(=O)N1CCCCC1
InChI	InChI=1S/C10H17NO/c1-3-9(2)10(12)11-7-5-4-6-8-11/h3H,4-8H2,1-2H3/b9-3+

InChI Key

AASUNBIGKXSKNF-UHFFFAOYSA-N

Smiles

C/C=C(C)/C(=O)N1CCCCC1

InChI

InChI=1S/C10H17NO/c1-3-9(2)10(12)11-7-5-4-6-8-11/h3H,4-8H2,1-2H3/b9-3+

Property Name	Value
Molecular Formula	C10H17N1O1
Molecular Weight	167.13
AlogP	1.97
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.31
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H17N1O1

Molecular Weight

167.13

AlogP

1.97

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.31

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	54533-29-8
NORMAN SUSDAT
FDA SRS	RFD4894GVJ
PubChem	108247
ChemSpider	97313.0

Resources

Reference

CAS NUMBER

54533-29-8

NORMAN SUSDAT

FDA SRS

RFD4894GVJ

PubChem

108247

ChemSpider

97313.0

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...

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Last update: Monday, 3 November 2025

2-METHYL-1-(PIPERIDIN-1-YL)BUT-2-EN-1-ONE

Structure

Physicochemical Descriptors

Cross References