EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID90143677

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID90143677


InChI Key	KRSIWAJXDVVKLZ-UHFFFAOYSA-H
Smiles	[Ca++].[Ca++].[Ca++].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O1
InChI	InChI=1S/3Ca.H6O18P6/c;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h;;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)/q3*+2;/p-6

InChI Key

KRSIWAJXDVVKLZ-UHFFFAOYSA-H

Smiles

[Ca++].[Ca++].[Ca++].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O1

InChI

InChI=1S/3Ca.H6O18P6/c;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h;;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)/q3*+2;/p-6

Property Name	Value
Molecular Formula	Ca3O18P6
Molecular Weight	593.64
AlogP	-4.23
Hydrogen Bond Acceptor	18.0
Polar Surface Area	296.16
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

Ca3O18P6

Molecular Weight

593.64

AlogP

-4.23

Hydrogen Bond Acceptor

18.0

Polar Surface Area

296.16

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	10102-76-8
NORMAN SUSDAT
PubChem	61479

Resources

Reference

CAS NUMBER

10102-76-8

NORMAN SUSDAT

PubChem

61479

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

METAPHOSPHORIC ACID, (H6P6O18), CALCIUM SALT

Structure

Physicochemical Descriptors

Cross References