EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	78D9U89TBG
EPA CompTox	DTXSID6046137

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

78D9U89TBG

EPA CompTox

DTXSID6046137


InChI Key	YKWQHMLRAPIWDP-UHFFFAOYSA-N
Smiles	CN(C)CCOC(=O)c1ccc2n(Cc3ccccc3)c(C)c(C)c2c1
InChI	InChI=1S/C22H26N2O2/c1-16-17(2)24(15-18-8-6-5-7-9-18)21-11-10-19(14-20(16)21)22(25)26-13-12-23(3)4/h5-11,14H,12-13,15H2,1-4H3

InChI Key

YKWQHMLRAPIWDP-UHFFFAOYSA-N

Smiles

CN(C)CCOC(=O)c1ccc2n(Cc3ccccc3)c(C)c(C)c2c1

InChI

InChI=1S/C22H26N2O2/c1-16-17(2)24(15-18-8-6-5-7-9-18)21-11-10-19(14-20(16)21)22(25)26-13-12-23(3)4/h5-11,14H,12-13,15H2,1-4H3

Property Name	Value
Molecular Formula	C22H26N2O2
Molecular Weight	350.2
AlogP	4.02
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	34.47
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H26N2O2

Molecular Weight

350.2

AlogP

4.02

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

34.47

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	31386-25-1
NORMAN SUSDAT
FDA SRS	78D9U89TBG

Resources

Reference

CAS NUMBER

31386-25-1

NORMAN SUSDAT

FDA SRS

78D9U89TBG

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

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Structure

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