EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O896VD0RU4
EPA CompTox	DTXSID6062090

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O896VD0RU4

EPA CompTox

DTXSID6062090


InChI Key	GGHBKCSNURXPNB-UHFFFAOYSA-N
Smiles	N(c1ccccc1)c1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChI	InChI=1S/C21H18N6/c1-4-10-16(11-5-1)22-19-25-20(23-17-12-6-2-7-13-17)27-21(26-19)24-18-14-8-3-9-15-18/h1-15H,(H3,22,23,24,25,26,27)

InChI Key

GGHBKCSNURXPNB-UHFFFAOYSA-N

Smiles

N(c1ccccc1)c1nc(Nc2ccccc2)nc(Nc2ccccc2)n1

InChI

InChI=1S/C21H18N6/c1-4-10-16(11-5-1)22-19-25-20(23-17-12-6-2-7-13-17)27-21(26-19)24-18-14-8-3-9-15-18/h1-15H,(H3,22,23,24,25,26,27)

Property Name	Value
Molecular Formula	C21H18N6
Molecular Weight	354.16
AlogP	3.37
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	84.45
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H18N6

Molecular Weight

354.16

AlogP

3.37

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

84.45

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	1973-05-3
NORMAN SUSDAT
FDA SRS	O896VD0RU4
PubChem	16084
ChemSpider	15272.0

Resources

Reference

CAS NUMBER

1973-05-3

NORMAN SUSDAT

FDA SRS

O896VD0RU4

PubChem

16084

ChemSpider

15272.0

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-TRIAMINE, N,N',N''-TRIPHENYL-

Structure

Physicochemical Descriptors

Cross References