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Pharmaceutical impurity

Glucodiate calcium tetrahydrate

Glucodiate calcium tetrahydrate is listed in the pharmaceutical impurity collection under CAS 5793-89-5. Its represented structure has formula C6H16CaO12 and a calculated molecular weight of 320.26 g/mol.

2D chemical structure

H 2 O H 2 O H 2 O H 2 O O O - O H O H O H O H O O - C a 2 + ( S ) ( S ) ( S ) ( R )

Chemical identity

Catalog name
Glucodiate calcium tetrahydrate
Common name
Glucodiate calcium tetrahydrate
Chemical name
calcium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate;tetrahydrate
CAS
5793-89-5
SMILES
O.O.O.O.O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[Ca+2]
InChI
InChI=1S/C6H10O8.Ca.4H2O/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;;;;;/h1-4,7-10H,(H,11,12)(H,13,14);;4*1H2/q;+2;;;;/p-2/t1-,2-,3-,4+;;;;;/m0...../s1
InChIKey
ZQWFSIZRQANUDA-WQMSYZFBSA-L

Record ID: A18cd4ea11bda

Computed properties

C6H16CaO12 Molecular formula
320.26 g/molMolecular weight
320.0268 DaMonoisotopic exact mass
287.18 ŲTopological polar surface area
-9.7498 Calculated LogP (Wildman–Crippen)
54.2504 cm³/molMolar refractivity (Wildman–Crippen)
8 countHydrogen-bond acceptors
4 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 6 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 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Ca H 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 weight320.2650.16
Calculated LogP (Wildman–Crippen)-9.74980.34
Topological polar surface area287.1898.38
Hydrogen-bond acceptors887.87
Hydrogen-bond donors489.70
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC6H16CaO12dimensionless
Molecular weight320.26g/mol
Monoisotopic exact mass320.0268Da
Topological polar surface area287.18Ų
Calculated LogP (Wildman–Crippen)-9.7498dimensionless
Molar refractivity (Wildman–Crippen)54.2504cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors4count
Rotatable bonds (strict)5count
Heavy atoms19count
Heteroatoms13count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6667fraction
Formal charge0e
Disconnected components6count
Isotopically specified atoms0count
Potential atom stereocenters4count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area135.6912Ų
Valence electrons114count
Radical electrons0count
Bertz complexity210.2595index
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 Glucodiate calcium tetrahydrate

Qualification and safety assessment of Glucodiate calcium tetrahydrate

Explore toxicological qualification of Glucodiate calcium tetrahydrate and ICH M7 mutagenic impurity assessment of Glucodiate calcium tetrahydrate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Glucodiate calcium tetrahydrate and acceptable intake and limit justification for Glucodiate calcium tetrahydrate. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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.

Discuss an assessment for Glucodiate calcium tetrahydrate

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