EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7419T4YQQW
EPA CompTox	DTXSID90170504

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7419T4YQQW

EPA CompTox

DTXSID90170504


InChI Key	PYSOHOOUXFWCFF-UHFFFAOYSA-N
Smiles	[Cl-].COc1c(CN2CCCCC2)c2c(cc1)c(=O)c1c(o2)cccc1.[H+]
InChI	InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3

InChI Key

PYSOHOOUXFWCFF-UHFFFAOYSA-N

Smiles

[Cl-].COc1c(CN2CCCCC2)c2c(cc1)c(=O)c1c(o2)cccc1.[H+]

InChI

InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3

Property Name	Value
Molecular Formula	C20H21N1O3
Molecular Weight	323.15
AlogP	3.94
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	42.68
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H21N1O3

Molecular Weight

323.15

AlogP

3.94

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

42.68

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	17854-59-0
NORMAN SUSDAT
FDA SRS	7419T4YQQW
PubChem	65687
ChemSpider	59116.0

Resources

Reference

CAS NUMBER

17854-59-0

NORMAN SUSDAT

FDA SRS

7419T4YQQW

PubChem

65687

ChemSpider

59116.0

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

MEPIXANOX

Structure

Physicochemical Descriptors

Cross References