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API & reference standards

Pamidronate Disodium

Pamidronate Disodium is listed in the API and reference-standard collection. Its represented structure has formula C3H9NNa2O7P2 and a calculated molecular weight of 279.03 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Pamidronate Disodium
Common name
Pamidronate Disodium
Chemical name
disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate
CAS
Not available
SMILES
NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]
InChI
InChI=1S/C3H11NO7P2.2Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;/q;2*+1/p-2
InChIKey
CEYUIFJWVHOCPP-UHFFFAOYSA-L

Record ID: A90085811ccff

Computed properties

C3H9NNa2O7P2 Molecular formula
279.033 g/molMolecular weight
278.965 DaMonoisotopic exact mass
166.97 ŲTopological polar surface area
-8.9193 Calculated LogP (Wildman–Crippen)
38.2718 cm³/molMolar refractivity (Wildman–Crippen)
6 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 3 disconnected components. Calculations retain all represented components. 2 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N Na O P 0 2 4 6 8 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 weight279.03337.85
Calculated LogP (Wildman–Crippen)-8.91930.44
Topological polar surface area166.9791.81
Hydrogen-bond acceptors675.83
Hydrogen-bond donors489.70
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC3H9NNa2O7P2dimensionless
Molecular weight279.033g/mol
Monoisotopic exact mass278.965Da
Topological polar surface area166.97Ų
Calculated LogP (Wildman–Crippen)-8.9193dimensionless
Molar refractivity (Wildman–Crippen)38.2718cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors4count
Rotatable bonds (strict)4count
Heavy atoms15count
Heteroatoms12count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components3count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area130.5329Ų
Valence electrons80count
Radical electrons0count
Bertz complexity251.4089index
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 Pamidronate Disodium

PDE, HBEL and impurity assessment for Pamidronate Disodium

For a substance-specific assessment, request a PDE report for Pamidronate Disodium or explore HBEL derivation for Pamidronate 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 Pamidronate Disodium and qualification of impurities related to Pamidronate 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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