EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RD69D2NQ8J
EPA CompTox	DTXSID0067894

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RD69D2NQ8J

EPA CompTox

DTXSID0067894


InChI Key	VPFRKCLANRPJBN-UHFFFAOYSA-N
Smiles	c1ccc(cc1)c1c(nc(nn1)c1cc(ncc1)c1nc(c2ccccc2)c(nn1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C35H23N7/c1-5-13-24(14-6-1)30-32(26-17-9-3-10-18-26)39-41-34(37-30)28-21-22-36-29(23-28)35-38-31(25-15-7-2-8-16-25)33(40-42-35)27-19-11-4-12-20-27/h1-23H

InChI Key

VPFRKCLANRPJBN-UHFFFAOYSA-N

Smiles

c1ccc(cc1)c1c(nc(nn1)c1cc(ncc1)c1nc(c2ccccc2)c(nn1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C35H23N7/c1-5-13-24(14-6-1)30-32(26-17-9-3-10-18-26)39-41-34(37-30)28-21-22-36-29(23-28)35-38-31(25-15-7-2-8-16-25)33(40-42-35)27-19-11-4-12-20-27/h1-23H

Property Name	Value
Molecular Formula	C35H23N7
Molecular Weight	541.2
AlogP	7.45
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	90.23
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C35H23N7

Molecular Weight

541.2

AlogP

7.45

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

90.23

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	35171-26-7
NORMAN SUSDAT
FDA SRS	RD69D2NQ8J
PubChem	118779
ChemSpider	106140.0

Resources

Reference

CAS NUMBER

35171-26-7

NORMAN SUSDAT

FDA SRS

RD69D2NQ8J

PubChem

118779

ChemSpider

106140.0

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

2,4-BIS(5,6-DIPHENYL-1,2,4-TRIAZIN-3-YL)PYRIDINE

Structure

Physicochemical Descriptors

Cross References