EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E69DLR7470

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E69DLR7470


InChI Key	HGMITUYOCPPQLE-UHFFFAOYSA-N
Smiles	OC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4
InChI	InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2

InChI Key

HGMITUYOCPPQLE-UHFFFAOYSA-N

Smiles

OC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4

InChI

InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2

Property Name	Value
Molecular Formula	C21H23N1O3
Molecular Weight	337.17
AlogP	2.56
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.77
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H23N1O3

Molecular Weight

337.17

AlogP

2.56

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

49.77

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	6581-06-2
NORMAN SUSDAT
FDA SRS	E69DLR7470

Resources

Reference

CAS NUMBER

6581-06-2

NORMAN SUSDAT

FDA SRS

E69DLR7470

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...

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

Last update: Monday, 3 November 2025

QUINUCLIDINYL BENZILATE

Structure

Physicochemical Descriptors

Cross References