EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JM43W5556T
EPA CompTox	DTXSID30168066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JM43W5556T

EPA CompTox

DTXSID30168066


InChI Key	RKUKMUWCRLRPEJ-SFHVURJKSA-N
Smiles	NCCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
InChI	InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/t18-/m0/s1

InChI Key

RKUKMUWCRLRPEJ-SFHVURJKSA-N

Smiles

NCCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1

InChI

InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/t18-/m0/s1

Property Name	Value
Molecular Formula	C18H17F1N2O1
Molecular Weight	296.13
AlogP	3.21
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	59.04
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H17F1N2O1

Molecular Weight

296.13

AlogP

3.21

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

59.04

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	166037-78-1
NORMAN SUSDAT
FDA SRS	JM43W5556T
PubChem	40582667
ChemSpider	23935928.0

Resources

Reference

CAS NUMBER

166037-78-1

NORMAN SUSDAT

FDA SRS

JM43W5556T

PubChem

40582667

ChemSpider

23935928.0

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

DIDESMETHYLESCITALOPRAM

Structure

Physicochemical Descriptors

Cross References