EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	218H63YBW6
EPA CompTox	DTXSID70193473

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

218H63YBW6

EPA CompTox

DTXSID70193473


InChI Key	NPSCPXDYXVEYQW-UHFFFAOYSA-N
Smiles	CN1CCC(CC1)C1(O)c2ccccc2C=Cc2ccccc12
InChI	InChI=1S/C21H23NO/c1-22-14-12-18(13-15-22)21(23)19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11,18,23H,12-15H2,1H3

InChI Key

NPSCPXDYXVEYQW-UHFFFAOYSA-N

Smiles

CN1CCC(CC1)C1(O)c2ccccc2C=Cc2ccccc12

InChI

InChI=1S/C21H23NO/c1-22-14-12-18(13-15-22)21(23)19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11,18,23H,12-15H2,1H3

Property Name	Value
Molecular Formula	C21H23N1O1
Molecular Weight	305.18
AlogP	3.75
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.47
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H23N1O1

Molecular Weight

305.18

AlogP

3.75

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.47

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	4046-24-6
NORMAN SUSDAT
FDA SRS	218H63YBW6
PubChem	6451638
ChemSpider	4954096.0

Resources

Reference

CAS NUMBER

4046-24-6

NORMAN SUSDAT

FDA SRS

218H63YBW6

PubChem

6451638

ChemSpider

4954096.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

5-(1-METHYL-4-PIPERIDYL)-5H-DIBENZO(A,D)CYCLOHEPTEN-5-OL HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References