EcoDrugPlus


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

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form


InChI Key	XZTOTRSSGPPNTB-UHFFFAOYSA-N
Smiles	Nc1nc(N)nc(N)n1.OP(=O)(O)OP(=O)(O)O
InChI	InChI=1/C3H6N6.H4O7P2/c4-1-7-2(5)9-3(6)8-1;1-8(2,3)7-9(4,5)6/h(H6,4,5,6,7,8,9);(H2,1,2,3)(H2,4,5,6)

InChI Key

XZTOTRSSGPPNTB-UHFFFAOYSA-N

Smiles

Nc1nc(N)nc(N)n1.OP(=O)(O)OP(=O)(O)O

InChI

InChI=1/C3H6N6.H4O7P2/c4-1-7-2(5)9-3(6)8-1;1-8(2,3)7-9(4,5)6/h(H6,4,5,6,7,8,9);(H2,1,2,3)(H2,4,5,6)

Property Name	Value
Molecular Formula	C3H10N6O7P2
Molecular Weight	304.01
AlogP	-2.7
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	2.0
Polar Surface Area	243.21
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C3H10N6O7P2

Molecular Weight

304.01

AlogP

-2.7

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

2.0

Polar Surface Area

243.21

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	15541-60-3
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

15541-60-3

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

DIPHOSPHORIC ACID, COMPOUND WITH 1,3,5-TRIAZINE-2,4,6-TRIAMINE

Structure

Physicochemical Descriptors

Cross References