EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50201626

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50201626


InChI Key	MSQOPYJFCWPXGX-UHFFFAOYSA-N
Smiles	O=C1c2ccccc2C(=O)c2c1cccc2Nc1nc(nc(Nc2cccc3c2C(=O)c2ccccc2C3=O)n1)c1ccncc1
InChI	InChI=1S/C36H20N6O4/c43-30-20-7-1-3-9-22(20)32(45)28-24(30)11-5-13-26(28)38-35-40-34(19-15-17-37-18-16-19)41-36(42-35)39-27-14-6-12-25-29(27)33(46)23-10-4-2-8-21(23)31(25)44/h1-18H,(H2,38,39,40,41,42)

InChI Key

MSQOPYJFCWPXGX-UHFFFAOYSA-N

Smiles

O=C1c2ccccc2C(=O)c2c1cccc2Nc1nc(nc(Nc2cccc3c2C(=O)c2ccccc2C3=O)n1)c1ccncc1

InChI

InChI=1S/C36H20N6O4/c43-30-20-7-1-3-9-22(20)32(45)28-24(30)11-5-13-26(28)38-35-40-34(19-15-17-37-18-16-19)41-36(42-35)39-27-14-6-12-25-29(27)33(46)23-10-4-2-8-21(23)31(25)44/h1-18H,(H2,38,39,40,41,42)

Property Name	Value
Molecular Formula	C36H20N6O4
Molecular Weight	600.15
AlogP	4.82
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	150.36
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C36H20N6O4

Molecular Weight

600.15

AlogP

4.82

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

150.36

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	53460-09-6
NORMAN SUSDAT
PubChem	104504
ChemSpider	94347.0

Resources

Reference

CAS NUMBER

53460-09-6

NORMAN SUSDAT

PubChem

104504

ChemSpider

94347.0

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

1,1'-((6-(PYRIDIN-4-YL)-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO)BISANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References