EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EI8X45A9IB
EPA CompTox	DTXSID9062061

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EI8X45A9IB

EPA CompTox

DTXSID9062061


InChI Key	IYDYVVVAQKFGBS-UHFFFAOYSA-N
Smiles	O(c1ccccc1)c1nc(Oc2ccccc2)nc(Oc2ccccc2)n1
InChI	InChI=1S/C21H15N3O3/c1-4-10-16(11-5-1)25-19-22-20(26-17-12-6-2-7-13-17)24-21(23-19)27-18-14-8-3-9-15-18/h1-15H

InChI Key

IYDYVVVAQKFGBS-UHFFFAOYSA-N

Smiles

O(c1ccccc1)c1nc(Oc2ccccc2)nc(Oc2ccccc2)n1

InChI

InChI=1S/C21H15N3O3/c1-4-10-16(11-5-1)25-19-22-20(26-17-12-6-2-7-13-17)24-21(23-19)27-18-14-8-3-9-15-18/h1-15H

Property Name	Value
Molecular Formula	C21H15N3O3
Molecular Weight	357.11
AlogP	5.25
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	66.36
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H15N3O3

Molecular Weight

357.11

AlogP

5.25

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

66.36

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	1919-48-8
NORMAN SUSDAT
FDA SRS	EI8X45A9IB
PubChem	15973
ChemSpider	9883.0

Resources

Reference

CAS NUMBER

1919-48-8

NORMAN SUSDAT

FDA SRS

EI8X45A9IB

PubChem

15973

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-TRIPHENOXY-

Structure

Physicochemical Descriptors

Cross References