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Pharmaceutical impurity

Iopamidol impurity A

Iopamidol impurity A is listed in the pharmaceutical impurity collection under CAS 60166-98-5. Its represented structure has formula C14H18I3N3O6 and a calculated molecular weight of 705.02 g/mol.

2D chemical structure

N H 2 I O N H O H O H I O N H H O H O I

Chemical identity

Catalog name
Iopamidol impurity A
Common name
Iopamidol impurity A
Chemical name
5-amino-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CAS
60166-98-5
SMILES
Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
InChI
InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-5(1-21)2-22)10(16)12(18)11(17)8(9)14(26)20-6(3-23)4-24/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)
InChIKey
FVLWRKHQMFPOQE-UHFFFAOYSA-N
Associated API
iopamidol | Iopamidol

Record ID: A045392ca61ae

Computed properties

C14H18I3N3O6 Molecular formula
705.025 g/molMolecular weight
704.833 DaMonoisotopic exact mass
165.14 ŲTopological polar surface area
-0.7514 Calculated LogP (Wildman–Crippen)
119.857 cm³/molMolar refractivity (Wildman–Crippen)
7 countHydrogen-bond acceptors
7 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

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 H I N 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 weight705.02595.10
Calculated LogP (Wildman–Crippen)-0.75148.90
Topological polar surface area165.1491.57
Hydrogen-bond acceptors783.12
Hydrogen-bond donors797.50
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H18I3N3O6dimensionless
Molecular weight705.025g/mol
Monoisotopic exact mass704.833Da
Topological polar surface area165.14Ų
Calculated LogP (Wildman–Crippen)-0.7514dimensionless
Molar refractivity (Wildman–Crippen)119.857cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors7count
Rotatable bonds (strict)8count
Heavy atoms26count
Heteroatoms12count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4286fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area190.076Ų
Valence electrons146count
Radical electrons0count
Bertz complexity627.3764index
Balaban J3.3959index

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 Iopamidol impurity A

Qualification and safety assessment of Iopamidol impurity A

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

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

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