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Database / Pharmaceutical impurity

Pharmaceutical impurity

Betamethasone sodium phosphate

Betamethasone sodium phosphate is listed in the pharmaceutical impurity collection under CAS 151-73-5. Its represented structure has formula C22H28FNa2O8P and a calculated molecular weight of 516.41 g/mol.

2D chemical structure

O F O H H O O O P O O - O - N a + N a + H H ( S ) ( S ) ( S ) ( S ) ( R ) ( S ) ( S ) ( R )

Chemical identity

Catalog name
Betamethasone sodium phosphate
Common name
Betamethasone sodium phosphate
Chemical name
disodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
CAS
151-73-5
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChI
InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1
InChIKey
PLCQGRYPOISRTQ-LWCNAHDDSA-L

Record ID: Aa56fd0be0389

Computed properties

C22H28FNa2O8P Molecular formula
516.41 g/molMolecular weight
516.1301 DaMonoisotopic exact mass
147.02 ŲTopological polar surface area
-5.2433 Calculated LogP (Wildman–Crippen)
106.4171 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 3 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 F H Na O P 0 6 12 18 24 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 weight516.4186.58
Calculated LogP (Wildman–Crippen)-5.24331.17
Topological polar surface area147.0288.68
Hydrogen-bond acceptors887.87
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H28FNa2O8Pdimensionless
Molecular weight516.41g/mol
Monoisotopic exact mass516.1301Da
Topological polar surface area147.02Ų
Calculated LogP (Wildman–Crippen)-5.2433dimensionless
Molar refractivity (Wildman–Crippen)106.4171cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms34count
Heteroatoms12count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.7273fraction
Formal charge0e
Disconnected components3count
Isotopically specified atoms0count
Potential atom stereocenters8count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area242.156Ų
Valence electrons178count
Radical electrons0count
Bertz complexity983.9514index
Balaban J0index

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 Betamethasone sodium phosphate

Qualification and safety assessment of Betamethasone sodium phosphate

Explore toxicological qualification of Betamethasone sodium phosphate and ICH M7 mutagenic impurity assessment of Betamethasone sodium phosphate for evaluation of this impurity in its pharmaceutical context.

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

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.

Discuss an assessment for Betamethasone sodium phosphate

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