EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9E2C7VT4RR
EPA CompTox	DTXSID50435141

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9E2C7VT4RR

EPA CompTox

DTXSID50435141


InChI Key	DIOGFDCEWUUSBQ-UHFFFAOYSA-N
Smiles	N#Cc1ccc2c(c1)COC2(CCC[N+](C)(C)[O-])c1ccc(cc1)F
InChI	InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3

InChI Key

DIOGFDCEWUUSBQ-UHFFFAOYSA-N

Smiles

N#Cc1ccc2c(c1)COC2(CCC[N+](C)(C)[O-])c1ccc(cc1)F

InChI

InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3

Property Name	Value
Molecular Formula	C20H21F1N2O2
Molecular Weight	340.16
AlogP	3.83
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	56.08
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H21F1N2O2

Molecular Weight

340.16

AlogP

3.83

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

56.08

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	63284-72-0
NORMAN SUSDAT
FDA SRS	9E2C7VT4RR
PubChem	10068142
ChemSpider	8243682.0

Resources

Reference

CAS NUMBER

63284-72-0

NORMAN SUSDAT

FDA SRS

9E2C7VT4RR

PubChem

10068142

ChemSpider

8243682.0

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

CITALOPRAM N-OXIDE

Structure

Physicochemical Descriptors

Cross References