EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID601031599

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID601031599


InChI Key	MKJHAUJMSPBJTL-UHFFFAOYSA-M
Smiles	[Na+].CC(O)(P(O)(O)=O)P(O)([O-])=O
InChI	InChI=1/C2H8O7P2.Na/c1-2(3,10(4,5)6)11(7,8)9;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);/q;+1/p-1

InChI Key

MKJHAUJMSPBJTL-UHFFFAOYSA-M

Smiles

[Na+].CC(O)(P(O)(O)=O)P(O)([O-])=O

InChI

InChI=1/C2H8O7P2.Na/c1-2(3,10(4,5)6)11(7,8)9;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);/q;+1/p-1

Property Name	Value
Molecular Formula	C2H7NaO7P2
Molecular Weight	227.96
AlogP	-4.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	138.12
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C2H7NaO7P2

Molecular Weight

227.96

AlogP

-4.62

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

138.12

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	13529-88-9
NORMAN SUSDAT
PubChem	23687324
ChemSpider	17215456.0

Resources

Reference

CAS NUMBER

13529-88-9

NORMAN SUSDAT

PubChem

23687324

ChemSpider

17215456.0

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...

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Last update: Monday, 3 November 2025

MONOSODIUM 1-HYDROXYETHANE-1,1-DIPHOSPHONATE

Structure

Physicochemical Descriptors

Cross References