EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AJ2Y8CPB4H
EPA CompTox	DTXSID20233611

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AJ2Y8CPB4H

EPA CompTox

DTXSID20233611


InChI Key	RLRNRKZKGUMSLV-UHFFFAOYSA-N
Smiles	O=C(c1ccccc1)C1(CCN(Cc2ccccc2)CC1)c1ccccc1
InChI	InChI=1S/C25H25NO/c27-24(22-12-6-2-7-13-22)25(23-14-8-3-9-15-23)16-18-26(19-17-25)20-21-10-4-1-5-11-21/h1-15H,16-20H2

InChI Key

RLRNRKZKGUMSLV-UHFFFAOYSA-N

Smiles

O=C(c1ccccc1)C1(CCN(Cc2ccccc2)CC1)c1ccccc1

InChI

InChI=1S/C25H25NO/c27-24(22-12-6-2-7-13-22)25(23-14-8-3-9-15-23)16-18-26(19-17-25)20-21-10-4-1-5-11-21/h1-15H,16-20H2

Property Name	Value
Molecular Formula	C25H25N1O1
Molecular Weight	355.19
AlogP	5.1
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	20.31
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C25H25N1O1

Molecular Weight

355.19

AlogP

5.1

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

20.31

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	84604-98-8
NORMAN SUSDAT
FDA SRS	AJ2Y8CPB4H
PubChem	100770
ChemSpider	91050.0

Resources

Reference

CAS NUMBER

84604-98-8

NORMAN SUSDAT

FDA SRS

AJ2Y8CPB4H

PubChem

100770

ChemSpider

91050.0

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

PHENYL 4-PHENYL-1-(PHENYLMETHYL)-4-PIPERIDYL KETONE

Structure

Physicochemical Descriptors

Cross References