EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID60987969

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID60987969


InChI Key	XYSFRIIIGOVHSH-UHFFFAOYSA-H
Smiles	[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].NCCN(CCN(CP([O-])([O-])=O)CP([O-])([O-])=O)CP([O-])([O-])=O
InChI	InChI=1S/C7H22N3O9P3.6Na/c8-1-2-9(5-20(11,12)13)3-4-10(6-21(14,15)16)7-22(17,18)19;;;;;;/h1-8H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19);;;;;;/q;6*+1/p-6

InChI Key

XYSFRIIIGOVHSH-UHFFFAOYSA-H

Smiles

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].NCCN(CCN(CP([O-])([O-])=O)CP([O-])([O-])=O)CP([O-])([O-])=O

InChI

InChI=1S/C7H22N3O9P3.6Na/c8-1-2-9(5-20(11,12)13)3-4-10(6-21(14,15)16)7-22(17,18)19;;;;;;/h1-8H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19);;;;;;/q;6*+1/p-6

Property Name	Value
Molecular Formula	C7H16N3Na6O9P3
Molecular Weight	516.95
AlogP	-23.81
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	222.07
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C7H16N3Na6O9P3

Molecular Weight

516.95

AlogP

-23.81

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

222.07

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	68399-63-3
NORMAN SUSDAT
PubChem	6455903

Resources

Reference

CAS NUMBER

68399-63-3

NORMAN SUSDAT

PubChem

6455903

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

DIETHYLENETRIAMINETETRA(METHYLENEPHOSPHONIC ACID), SODIUM SALT

Structure

Physicochemical Descriptors

Cross References