EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WK1LBP1F3L
EPA CompTox	DTXSID60236626

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WK1LBP1F3L

EPA CompTox

DTXSID60236626


InChI Key	YMODINPJYNHPTM-UHFFFAOYSA-N
Smiles	O=C(N1CCCCC1)c1c(Nc2ccncc2)cccc1
InChI	InChI=1S/C17H19N3O/c21-17(20-12-4-1-5-13-20)15-6-2-3-7-16(15)19-14-8-10-18-11-9-14/h2-3,6-11H,1,4-5,12-13H2,(H,18,19)

InChI Key

YMODINPJYNHPTM-UHFFFAOYSA-N

Smiles

O=C(N1CCCCC1)c1c(Nc2ccncc2)cccc1

InChI

InChI=1S/C17H19N3O/c21-17(20-12-4-1-5-13-20)15-6-2-3-7-16(15)19-14-8-10-18-11-9-14/h2-3,6-11H,1,4-5,12-13H2,(H,18,19)

Property Name	Value
Molecular Formula	C17H19N3O1
Molecular Weight	281.15
AlogP	2.87
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	48.46
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H19N3O1

Molecular Weight

281.15

AlogP

2.87

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

48.46

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	87784-12-1
NORMAN SUSDAT
FDA SRS	WK1LBP1F3L
PubChem	55754
ChemSpider	50349.0

Resources

Reference

CAS NUMBER

87784-12-1

NORMAN SUSDAT

FDA SRS

WK1LBP1F3L

PubChem

55754

ChemSpider

50349.0

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, 2025, gkaf1251 Read...

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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