EcoDrugPlus


Synonyms	Calcium metrizoate Metrizoate calcium
Status
Molecule Category	Salt-form
UNII	1I3Z5LHR6P
EPA CompTox	DTXSID201027344

Synonyms

Calcium metrizoate

Metrizoate calcium

Status

Molecule Category

Salt-form

UNII

1I3Z5LHR6P

EPA CompTox

DTXSID201027344


InChI Key	PPUUBZDQNSSJDN-UHFFFAOYSA-L
Smiles	CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Ca+2]
InChI	InChI=1S/2C12H11I3N2O4.Ca/c21-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h21-3H3,(H,16,18)(H,20,21);/q;;+2/p-2

InChI Key

PPUUBZDQNSSJDN-UHFFFAOYSA-L

Smiles

CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Ca+2]

InChI

InChI=1S/2C12H11I3N2O4.Ca/c2*1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h2*1-3H3,(H,16,18)(H,20,21);/q;;+2/p-2

Property Name	Value
Molecular Formula	C24H20CaI6N4O8
Molecular Weight	1293.95
AlogP	3.14
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	86.71
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C24H20CaI6N4O8

Molecular Weight

1293.95

AlogP

3.14

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

86.71

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	20828-80-2
ChEMBL	CHEMBL2068723
FDA SRS	1I3Z5LHR6P

Resources

Reference

CAS NUMBER

20828-80-2

ChEMBL

CHEMBL2068723

FDA SRS

1I3Z5LHR6P

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 23^rd March 2026

CALCIUM METRIZOATE

Structure

Physicochemical Descriptors

Cross References