EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID3068043

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID3068043


InChI Key	ZQKXQUJXLSSJCH-UHFFFAOYSA-N
Smiles	NC1=NC(N)=NC(N)=N1.O=C1NC(=O)NC(=O)N1
InChI	InChI=1S/C3H6N6.C3H3N3O3/c4-1-7-2(5)9-3(6)8-1;7-1-4-2(8)6-3(9)5-1/h(H6,4,5,6,7,8,9);(H3,4,5,6,7,8,9)

InChI Key

ZQKXQUJXLSSJCH-UHFFFAOYSA-N

Smiles

NC1=NC(N)=NC(N)=N1.O=C1NC(=O)NC(=O)N1

InChI

InChI=1S/C3H6N6.C3H3N3O3/c4-1-7-2(5)9-3(6)8-1;7-1-4-2(8)6-3(9)5-1/h(H6,4,5,6,7,8,9);(H3,4,5,6,7,8,9)

Property Name	Value
Molecular Formula	C6H9N9O3
Molecular Weight	255.08
AlogP	-2.9
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	9.0
Polar Surface Area	218.28
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C6H9N9O3

Molecular Weight

255.08

AlogP

-2.9

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

9.0

Polar Surface Area

218.28

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	37640-57-6
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

37640-57-6

NORMAN SUSDAT

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...

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Last update: Monday, 3 November 2025

1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE, COMPOUND WITH 1,3,5-TRIAZINE-2,4,6-TRIAMINE (1:1)

Structure

Physicochemical Descriptors

Cross References