EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	R98W39TYX4
EPA CompTox	DTXSID10166429

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

R98W39TYX4

EPA CompTox

DTXSID10166429


InChI Key	SABJIJOJSHRGSB-UHFFFAOYSA-N
Smiles	Cl.O=C(CCC)C1(C=2C=CC=CC2)CCNCC1
InChI	InChI=1/C15H21NO.ClH/c1-2-6-14(17)15(9-11-16-12-10-15)13-7-4-3-5-8-13;/h3-5,7-8,16H,2,6,9-12H2,1H3;1H

InChI Key

SABJIJOJSHRGSB-UHFFFAOYSA-N

Smiles

Cl.O=C(CCC)C1(C=2C=CC=CC2)CCNCC1

InChI

InChI=1/C15H21NO.ClH/c1-2-6-14(17)15(9-11-16-12-10-15)13-7-4-3-5-8-13;/h3-5,7-8,16H,2,6,9-12H2,1H3;1H

Property Name	Value
Molecular Formula	C15H21NO
Molecular Weight	267.14
AlogP	3.1
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	29.1
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H21NO

Molecular Weight

267.14

AlogP

3.1

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

29.1

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	15847-65-1
NORMAN SUSDAT
FDA SRS	R98W39TYX4
PubChem	414350

Resources

Reference

CAS NUMBER

15847-65-1

NORMAN SUSDAT

FDA SRS

R98W39TYX4

PubChem

414350

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

1-(4-PHENYLPIPERIDIN-4-YL)BUTAN-1-ONE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References