EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OI3341XDF6
EPA CompTox	DTXSID8060086

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OI3341XDF6

EPA CompTox

DTXSID8060086


InChI Key	HBQUOLGAXBYZGR-UHFFFAOYSA-N
Smiles	c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C21H15N3/c1-4-10-16(11-5-1)19-22-20(17-12-6-2-7-13-17)24-21(23-19)18-14-8-3-9-15-18/h1-15H

InChI Key

HBQUOLGAXBYZGR-UHFFFAOYSA-N

Smiles

c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C21H15N3/c1-4-10-16(11-5-1)19-22-20(17-12-6-2-7-13-17)24-21(23-19)18-14-8-3-9-15-18/h1-15H

Property Name	Value
Molecular Formula	C21H15N3
Molecular Weight	309.13
AlogP	4.87
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	38.67
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H15N3

Molecular Weight

309.13

AlogP

4.87

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

38.67

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	493-77-6
NORMAN SUSDAT
FDA SRS	OI3341XDF6
PubChem	10305
ChemSpider	9883.0

Resources

Reference

CAS NUMBER

493-77-6

NORMAN SUSDAT

FDA SRS

OI3341XDF6

PubChem

10305

ChemSpider

9883.0

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

1,3,5-TRIAZINE, 2,4,6-TRIPHENYL-

Structure

Physicochemical Descriptors

Cross References