EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L787A7SVV6
EPA CompTox	DTXSID10235220

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L787A7SVV6

EPA CompTox

DTXSID10235220


InChI Key	JGMXHTPPZYBREQ-UHFFFAOYSA-N
Smiles	Oc1ccc(Nc2nc(Nc3ccc(O)cc3)nc(Nc3ccc(O)cc3)n2)cc1
InChI	InChI=1S/C21H18N6O3/c28-16-7-1-13(2-8-16)22-19-25-20(23-14-3-9-17(29)10-4-14)27-21(26-19)24-15-5-11-18(30)12-6-15/h1-12,28-30H,(H3,22,23,24,25,26,27)

InChI Key

JGMXHTPPZYBREQ-UHFFFAOYSA-N

Smiles

Oc1ccc(Nc2nc(Nc3ccc(O)cc3)nc(Nc3ccc(O)cc3)n2)cc1

InChI

InChI=1S/C21H18N6O3/c28-16-7-1-13(2-8-16)22-19-25-20(23-14-3-9-17(29)10-4-14)27-21(26-19)24-15-5-11-18(30)12-6-15/h1-12,28-30H,(H3,22,23,24,25,26,27)

Property Name	Value
Molecular Formula	C21H18N6O3
Molecular Weight	402.14
AlogP	4.22
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	135.45
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H18N6O3

Molecular Weight

402.14

AlogP

4.22

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

135.45

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	85896-27-1
NORMAN SUSDAT
FDA SRS	L787A7SVV6
PubChem	9909071
ChemSpider	8084723.0

Resources

Reference

CAS NUMBER

85896-27-1

NORMAN SUSDAT

FDA SRS

L787A7SVV6

PubChem

9909071

ChemSpider

8084723.0

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

P,P',P''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIIMINO)TRISPHENOL

Structure

Physicochemical Descriptors

Cross References