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API & reference standards

Edetate Disodium

Edetate Disodium is listed in the API and reference-standard collection. Its represented structure has formula C10H18N2Na2O10 and a calculated molecular weight of 372.24 g/mol.

2D chemical structure

H 2 O H 2 O O O - N N O O - O O H O O H N a + N a +

Chemical identity

Catalog name
Edetate Disodium
Common name
Edetate Disodium
Chemical name
disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;dihydrate
CAS
Not available
SMILES
O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+]
InChI
InChI=1S/C10H16N2O8.2Na.2H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;2*1H2/q;2*+1;;/p-2
InChIKey
OVBJJZOQPCKUOR-UHFFFAOYSA-L

Record ID: A926571ce169c

Computed properties

C10H18N2Na2O10 Molecular formula
372.238 g/molMolecular weight
372.0757 DaMonoisotopic exact mass
224.34 ŲTopological polar surface area
-12.382 Calculated LogP (Wildman–Crippen)
65.3932 cm³/molMolar refractivity (Wildman–Crippen)
8 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 5 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N Na O 0 4 8 12 16 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight372.23863.02
Calculated LogP (Wildman–Crippen)-12.3820.19
Topological polar surface area224.3496.89
Hydrogen-bond acceptors887.87
Hydrogen-bond donors264.87
Rotatable bonds (strict)1191.78

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H18N2Na2O10dimensionless
Molecular weight372.238g/mol
Monoisotopic exact mass372.0757Da
Topological polar surface area224.34Ų
Calculated LogP (Wildman–Crippen)-12.382dimensionless
Molar refractivity (Wildman–Crippen)65.3932cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors2count
Rotatable bonds (strict)11count
Heavy atoms24count
Heteroatoms14count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6fraction
Formal charge0e
Disconnected components5count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area181.1547Ų
Valence electrons130count
Radical electrons0count
Bertz complexity327.8351index
Balaban J-0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Edetate Disodium

PDE, HBEL and impurity assessment for Edetate Disodium

For a substance-specific assessment, request a PDE report for Edetate Disodium or explore HBEL derivation for Edetate Disodium. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Edetate Disodium and qualification of impurities related to Edetate Disodium.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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