EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	UTF5G85FJY
EPA CompTox	DTXSID001004035

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

UTF5G85FJY

EPA CompTox

DTXSID001004035


InChI Key	AGWBHEMNPRTIEH-UHFFFAOYSA-N
Smiles	Cl.O=C(OCC=1C=CC=CC1)C2(C=3C=CC=CC3)CCNCC2C
InChI	InChI=1/C20H23NO2.ClH/c1-16-14-21-13-12-20(16,18-10-6-3-7-11-18)19(22)23-15-17-8-4-2-5-9-17;/h2-11,16,21H,12-15H2,1H3;1H

InChI Key

AGWBHEMNPRTIEH-UHFFFAOYSA-N

Smiles

Cl.O=C(OCC=1C=CC=CC1)C2(C=3C=CC=CC3)CCNCC2C

InChI

InChI=1/C20H23NO2.ClH/c1-16-14-21-13-12-20(16,18-10-6-3-7-11-18)19(22)23-15-17-8-4-2-5-9-17;/h2-11,16,21H,12-15H2,1H3;1H

Property Name	Value
Molecular Formula	C20H23NO2
Molecular Weight	345.15
AlogP	3.72
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	38.33
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H23NO2

Molecular Weight

345.15

AlogP

3.72

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

38.33

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	83898-33-3
NORMAN SUSDAT
FDA SRS	UTF5G85FJY
PubChem	3019456

Resources

Reference

CAS NUMBER

83898-33-3

NORMAN SUSDAT

FDA SRS

UTF5G85FJY

PubChem

3019456

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

BENZYL 3-METHYL-4-PHENYLPIPERIDINE-4-CARBOXYLATE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References