EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WU6989IN6X

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WU6989IN6X


InChI Key	BHHDTFRLKOTSKW-UHFFFAOYSA-N
Smiles	C1CN(CCN1)c2cc3ccccc3c(n2)c4ccccc4
InChI	InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2

InChI Key

BHHDTFRLKOTSKW-UHFFFAOYSA-N

Smiles

C1CN(CCN1)c2cc3ccccc3c(n2)c4ccccc4

InChI

InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2

Property Name	Value
Molecular Formula	C19H19N3
Molecular Weight	289.16
AlogP	3.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	28.16
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H19N3

Molecular Weight

289.16

AlogP

3.31

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

28.16

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	72444-62-3
NORMAN SUSDAT
FDA SRS	WU6989IN6X

Resources

Reference

CAS NUMBER

72444-62-3

NORMAN SUSDAT

FDA SRS

WU6989IN6X

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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