EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
EPA CompTox	DTXSID50872537

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form

EPA CompTox

DTXSID50872537


InChI Key	XYJRXVWERLGGKC-UHFFFAOYSA-D
Smiles	[OH-].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
InChI	InChI=1S/5Ca.3H3O4P.H2O/c;;;;;31-5(2,3)4;/h;;;;;3(H3,1,2,3,4);1H2/q5*+2;;;;/p-10

InChI Key

XYJRXVWERLGGKC-UHFFFAOYSA-D

Smiles

[OH-].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O

InChI

InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10

Property Name	Value
Molecular Formula	Ca5HO13P3
Molecular Weight	501.68
AlogP	-10.55
Hydrogen Bond Acceptor	13.0
Polar Surface Area	288.75
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

Ca5HO13P3

Molecular Weight

501.68

AlogP

-10.55

Hydrogen Bond Acceptor

13.0

Polar Surface Area

288.75

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	12167-74-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

12167-74-7

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

PENTACALCIUM HYDROXIDE TRIS(ORTHOPHOSPHATE)

Structure

Physicochemical Descriptors

Cross References