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Pharmaceutical impurity

Iohexol impurity A

Iohexol impurity A is listed in the pharmaceutical impurity collection under CAS 31127-80-7. Its represented structure has formula C16H20I3N3O7 and a calculated molecular weight of 747.06 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Iohexol impurity A
Common name
Iohexol impurity A
Chemical name
5-acetamido-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CAS
31127-80-7
SMILES
CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
InChI
InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)
InChIKey
BHCBLTRDEYPMFZ-UHFFFAOYSA-N
Associated API
Iohexol

Record ID: A920ec554e08d

Computed properties

C16H20I3N3O7 Molecular formula
747.062 g/molMolecular weight
746.8435 DaMonoisotopic exact mass
168.22 ŲTopological polar surface area
-0.3752 Calculated LogP (Wildman–Crippen)
129.7483 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. 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 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H I N O 0 5 10 15 20 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 weight747.06295.99
Calculated LogP (Wildman–Crippen)-0.375211.21
Topological polar surface area168.2291.99
Hydrogen-bond acceptors783.12
Hydrogen-bond donors797.50
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC16H20I3N3O7dimensionless
Molecular weight747.062g/mol
Monoisotopic exact mass746.8435Da
Topological polar surface area168.22Ų
Calculated LogP (Wildman–Crippen)-0.3752dimensionless
Molar refractivity (Wildman–Crippen)129.7483cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors7count
Rotatable bonds (strict)9count
Heavy atoms29count
Heteroatoms13count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4375fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area207.1774Ų
Valence electrons162count
Radical electrons0count
Bertz complexity738.5074index
Balaban J3.4508index

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 Iohexol impurity A

Qualification and safety assessment of Iohexol impurity A

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

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

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