EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EG12MD1RMA
EPA CompTox	DTXSID60173007

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EG12MD1RMA

EPA CompTox

DTXSID60173007


InChI Key	VCRQLDNIOXNDMT-UHFFFAOYSA-N
Smiles	[Cl-].O=C(CN1CCOCC1)N1CN(C(=O)c2ccccc12)c1ccccc1.[H+]
InChI	InChI=1S/C20H21N3O3/c24-19(14-21-10-12-26-13-11-21)23-15-22(16-6-2-1-3-7-16)20(25)17-8-4-5-9-18(17)23/h1-9H,10-15H2

InChI Key

VCRQLDNIOXNDMT-UHFFFAOYSA-N

Smiles

[Cl-].O=C(CN1CCOCC1)N1CN(C(=O)c2ccccc12)c1ccccc1.[H+]

InChI

InChI=1S/C20H21N3O3/c24-19(14-21-10-12-26-13-11-21)23-15-22(16-6-2-1-3-7-16)20(25)17-8-4-5-9-18(17)23/h1-9H,10-15H2

Property Name	Value
Molecular Formula	C20H21N3O3
Molecular Weight	351.16
AlogP	1.97
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	53.09
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H21N3O3

Molecular Weight

351.16

AlogP

1.97

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

53.09

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	19395-58-5
NORMAN SUSDAT
FDA SRS	EG12MD1RMA
PubChem	63216
ChemSpider	56892.0

Resources

Reference

CAS NUMBER

19395-58-5

NORMAN SUSDAT

FDA SRS

EG12MD1RMA

PubChem

63216

ChemSpider

56892.0

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

MOQUIZONE

Structure

Physicochemical Descriptors

Cross References