EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z9WP0M1OQU
EPA CompTox	DTXSID8061428

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z9WP0M1OQU

EPA CompTox

DTXSID8061428


InChI Key	OTMYLOBWDNFTLO-UHFFFAOYSA-N
Smiles	c1ccc(cc1)c1nnc(nc1c1ccccc1)c1ccccn1
InChI	InChI=1S/C20H14N4/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17/h1-14H

InChI Key

OTMYLOBWDNFTLO-UHFFFAOYSA-N

Smiles

c1ccc(cc1)c1nnc(nc1c1ccccc1)c1ccccn1

InChI

InChI=1S/C20H14N4/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17/h1-14H

Property Name	Value
Molecular Formula	C20H14N4
Molecular Weight	310.12
AlogP	4.27
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	51.56
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H14N4

Molecular Weight

310.12

AlogP

4.27

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

51.56

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1046-56-6
NORMAN SUSDAT
FDA SRS	Z9WP0M1OQU
PubChem	70588
ChemSpider	63757.0

Resources

Reference

CAS NUMBER

1046-56-6

NORMAN SUSDAT

FDA SRS

Z9WP0M1OQU

PubChem

70588

ChemSpider

63757.0

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...

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Last update: Monday, 3 November 2025

1,2,4-TRIAZINE, 5,6-DIPHENYL-3-(2-PYRIDINYL)-

Structure

Physicochemical Descriptors

Cross References