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Pharmaceutical impurity

Gadodiamide impurity B

Gadodiamide impurity B is listed in the pharmaceutical impurity collection under CAS 92923-64-3. Its represented structure has formula C14H18GdN3Na2O10 and a calculated molecular weight of 591.54 g/mol.

2D chemical structure

O N N O O - G d 3 + O O - O O - N O O - O - N a + N a +

Chemical identity

Catalog name
Gadodiamide impurity B
Common name
Gadodiamide impurity B
Chemical name
Not available
CAS
92923-64-3
SMILES
O=C1C[N]23CC[N]45CC(=O)[O-]->[Gd+3]<-2<-467(<-[O]=C([O-])C5)(<-[O]=C([O-])C[N]->6(CC3)CC(=O)[O-]->7)<-[O-]1.[Na+].[Na+]
InChI
Not available
InChIKey
Not available
Associated API
Gadodiamide

Record ID: A2b4a987ff89d

Computed properties

C14H18GdN3Na2O10 Molecular formula
591.539 g/molMolecular weight
592.0029 DaMonoisotopic exact mass
153.83 ŲTopological polar surface area
-15.3501 Calculated LogP (Wildman–Crippen)
74.355 cm³/molMolar refractivity (Wildman–Crippen)
13 countHydrogen-bond acceptors
0 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 5 10 15 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Gd 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 weight591.53991.46
Calculated LogP (Wildman–Crippen)-15.35010.09
Topological polar surface area153.8389.87
Hydrogen-bond acceptors1396.65
Hydrogen-bond donors011.28
Rotatable bonds (strict)1697.34

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H18GdN3Na2O10dimensionless
Molecular weight591.539g/mol
Monoisotopic exact mass592.0029Da
Topological polar surface area153.83Ų
Calculated LogP (Wildman–Crippen)-15.3501dimensionless
Molar refractivity (Wildman–Crippen)74.355cm³/mol
Hydrogen-bond acceptors13count
Hydrogen-bond donors0count
Rotatable bonds (strict)16count
Heavy atoms30count
Heteroatoms16count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6429fraction
Formal charge0e
Disconnected components3count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area204.0501Ų
Valence electrons159count
Radical electrons0count
Bertz complexity1,112.7161index
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 Gadodiamide impurity B

Qualification and safety assessment of Gadodiamide impurity B

Explore toxicological qualification of Gadodiamide impurity B and ICH M7 mutagenic impurity assessment of Gadodiamide impurity B for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Gadodiamide impurity B and acceptable intake and limit justification for Gadodiamide impurity B. 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 Gadodiamide impurity B

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