EDTA calcium sodium (CED0000870)

Record Information

Version

1.0

Creation Date

2026-04-05 16:01:18 UTC

Update Date

2026-04-05 16:01:18 UTC

SynCED ID

CED0000870

Secondary Accession Numbers

CHEM104441

Identification

Common Name

EDTA calcium sodium

Class

Small Molecule

Description

EDTA calcium sodium belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. It has the chemical formula C30H36Ca4N6Na4O24. With an average molecular weight of 1,117 g/mol, EDTA calcium sodium is a heavy molecule.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆Ca₄N₆Na₄O₂₄

Average Molecular Mass

1116.907 g/mol

Monoisotopic Mass

1115.988 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[Na+].[Na+].[Na+].[Na+].[Ca++].[Ca++].[Ca++].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O.[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O.[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

InChI Identifier

InChI=1S/3C10H16N2O8.4Ca.4Na/c3*13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;;;/h3*1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;;;;/q;;;4*+2;4*+1/p-12

InChI Key

ZAVXXBAIPSQJGS-UHFFFAOYSA-B

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
4328.0 Log mg/kg [2400:7700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Beta-lactamase VIM-1	Q9XAY4	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.476 Applicability Domain 0.476 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.268 Low confidence Statistical Significance 0.0196 Supporting Reference Compounds 64 E-value 152.818
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.268 Low confidence Statistical Significance 0.1202 Supporting Reference Compounds 472 E-value 935.67
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.268 Low confidence Statistical Significance 0.1467 Supporting Reference Compounds 407 E-value 1142.2
Click to view 3D structure	3-isopropylmalate dehydrogenase	Q5SIY4	Thermus thermophilus	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.262 Low confidence Statistical Significance 0.1514 Supporting Reference Compounds 193 E-value 1178.79
Click to view 3D structure	Free fatty acid receptor 3	B2GV46	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.381 Statistical Significance 1.00e-04 Supporting Reference Compounds 2 E-value 0.778492
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.268 Low confidence Statistical Significance 0.4148 Supporting Reference Compounds 332 E-value 3228.95
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.268 Low confidence Statistical Significance 0.4547 Supporting Reference Compounds 372 E-value 3539.49
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.476 Statistical Significance 0.3445 Supporting Reference Compounds 109 E-value 2681.67
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 8.90e-04 Supporting Reference Compounds 1 E-value 6.92858
Click to view 3D structure	Metallo-beta-lactamase type 2	C7C422	Klebsiella pneumoniae	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.476 Statistical Significance 0.0618 Supporting Reference Compounds 26 E-value 480.797
Click to view 3D structure	Organic anion transporter 3	O88909	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.179 Low confidence Statistical Significance 0.0394 Supporting Reference Compounds 1 E-value 306.726
Click to view 3D structure	Isopentenyl-diphosphate Delta-isomerase 1	O35760	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 5.40e-04 Supporting Reference Compounds 1 E-value 4.20386
Click to view 3D structure	Farnesyl pyrophosphate synthase	P05369	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 5.40e-04 Supporting Reference Compounds 1 E-value 4.20386
Click to view 3D structure	Carnitine O-palmitoyltransferase 2, mitochondrial	P23786	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.258 Low confidence Statistical Significance 0.3219 Supporting Reference Compounds 14 E-value 2506.04
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.178 Low confidence Statistical Significance 0.97 Supporting Reference Compounds 562 E-value 7551.45
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.194 Low confidence Statistical Significance 0.4787 Supporting Reference Compounds 35 E-value 3726.72
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	P45568	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.2 Low confidence Statistical Significance 0.0428 Supporting Reference Compounds 11 E-value 332.883
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	P9WNS1	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.2 Low confidence Statistical Significance 0.0288 Supporting Reference Compounds 10 E-value 223.972
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.159 Low confidence Statistical Significance 0.0089 Supporting Reference Compounds 1 E-value 69.5194
Click to view 3D structure	Amino acid transporter	Q9Z1J7	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.161 Low confidence Statistical Significance 0.1775 Supporting Reference Compounds 2 E-value 1381.67
Click to view 3D structure	3-ketoacyl-CoA synthase 20	Q9FG87	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.156 Low confidence Statistical Significance 7.30e-04 Supporting Reference Compounds 1 E-value 5.68299
Click to view 3D structure	Fructose-bisphosphate aldolase	P56109	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.158 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 2 E-value 10.2761
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.163 Low confidence Statistical Significance 0.7644 Supporting Reference Compounds 98 E-value 5950.56