EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8CDE7716KG
EPA CompTox	DTXSID20235236

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8CDE7716KG

EPA CompTox

DTXSID20235236


InChI Key	RSWDPDMLJAHCHI-UHFFFAOYSA-N
Smiles	Oc1ccc(Oc2nc(Oc3ccc(O)cc3)nc(Oc3ccc(O)cc3)n2)cc1
InChI	InChI=1S/C21H15N3O6/c25-13-1-7-16(8-2-13)28-19-22-20(29-17-9-3-14(26)4-10-17)24-21(23-19)30-18-11-5-15(27)6-12-18/h1-12,25-27H

InChI Key

RSWDPDMLJAHCHI-UHFFFAOYSA-N

Smiles

Oc1ccc(Oc2nc(Oc3ccc(O)cc3)nc(Oc3ccc(O)cc3)n2)cc1

InChI

InChI=1S/C21H15N3O6/c25-13-1-7-16(8-2-13)28-19-22-20(29-17-9-3-14(26)4-10-17)24-21(23-19)30-18-11-5-15(27)6-12-18/h1-12,25-27H

Property Name	Value
Molecular Formula	C21H15N3O6
Molecular Weight	405.1
AlogP	4.37
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	127.05
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H15N3O6

Molecular Weight

405.1

AlogP

4.37

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

127.05

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	85909-34-8
NORMAN SUSDAT
FDA SRS	8CDE7716KG
PubChem	22910836
ChemSpider	14035168.0

Resources

Reference

CAS NUMBER

85909-34-8

NORMAN SUSDAT

FDA SRS

8CDE7716KG

PubChem

22910836

ChemSpider

14035168.0

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-TRIYLTRIS(OXY))TRIPHENOL

Structure

Physicochemical Descriptors

Cross References