EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	02J52696MZ
EPA CompTox	DTXSID20863199

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

02J52696MZ

EPA CompTox

DTXSID20863199


InChI Key	OJYOTLHNSMYONM-UHFFFAOYSA-N
Smiles	CCN1CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3
InChI	InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3

InChI Key

OJYOTLHNSMYONM-UHFFFAOYSA-N

Smiles

CCN1CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3

InChI

InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3

Property Name	Value
Molecular Formula	C21H25N1O3
Molecular Weight	339.18
AlogP	2.95
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	49.77
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H25N1O3

Molecular Weight

339.18

AlogP

2.95

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

49.77

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	3567-12-2
NORMAN SUSDAT
FDA SRS	02J52696MZ

Resources

Reference

CAS NUMBER

3567-12-2

NORMAN SUSDAT

FDA SRS

02J52696MZ

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

N-ETHYL-3-PIPERIDYL BENZILATE

Structure

Physicochemical Descriptors

Cross References