EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60570931

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60570931


InChI Key	HPZAKJALQXZKDF-UHFFFAOYSA-N
Smiles	OC1=CC(=O)C=CC1=C1NC(NC(N1)=C1C=CC(=O)C=C1O)=C1C=CC(=O)C=C1O
InChI	InChI=1S/C21H15N3O6/c25-10-1-4-13(16(28)7-10)19-22-20(14-5-2-11(26)8-17(14)29)24-21(23-19)15-6-3-12(27)9-18(15)30/h1-9,22-24,28-30H

InChI Key

HPZAKJALQXZKDF-UHFFFAOYSA-N

Smiles

OC1=CC(=O)C=CC1=C1NC(NC(N1)=C1C=CC(=O)C=C1O)=C1C=CC(=O)C=C1O

InChI

InChI=1S/C21H15N3O6/c25-10-1-4-13(16(28)7-10)19-22-20(14-5-2-11(26)8-17(14)29)24-21(23-19)15-6-3-12(27)9-18(15)30/h1-9,22-24,28-30H

Property Name	Value
Molecular Formula	C21H15N3O6
Molecular Weight	405.1
AlogP	1.15
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Polar Surface Area	147.99
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H15N3O6

Molecular Weight

405.1

AlogP

1.15

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Polar Surface Area

147.99

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	2125-23-7
NORMAN SUSDAT
PubChem	15279032
ChemSpider	57462934.0

Resources

Reference

CAS NUMBER

2125-23-7

NORMAN SUSDAT

PubChem

15279032

ChemSpider

57462934.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4,4',4''-(1,3,5-TRIAZINANE-2,4,6-TRIYLIDENE)TRIS(3-HYDROXYCYCLOHEXA-2,5-DIEN-1-ONE)

Structure

Physicochemical Descriptors

Cross References