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Pharmaceutical impurity

Levothyroxine Sodium Imp. C (EP): [4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl] acetic Acid (Triiodothyroacetic Acid)

Levothyroxine Sodium Imp. C (EP): [4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl] acetic Acid (Triiodothyroacetic Acid) is listed in the pharmaceutical impurity collection under CAS 51-24-1. Its represented structure has formula C14H9I3O4 and a calculated molecular weight of 621.93 g/mol.

2D chemical structure

O H O I O O H I I

Chemical identity

Catalog name
Levothyroxine Sodium Imp. C (EP): [4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl] acetic Acid (Triiodothyroacetic Acid)
Common name
Levothyroxine Sodium Imp. C (EP)
Chemical name
[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl] acetic Acid (Triiodothyroacetic Acid)
CAS
51-24-1
SMILES
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChI
InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
InChIKey
UOWZUVNAGUAEQC-UHFFFAOYSA-N
Associated API
Levothyroxine Sodium

Record ID: Ac1e1c1b7c325

Computed properties

C14H9I3O4 Molecular formula
621.934 g/molMolecular weight
621.7635 DaMonoisotopic exact mass
66.76 ŲTopological polar surface area
4.6254 Calculated LogP (Wildman–Crippen)
104.1136 cm³/molMolar refractivity (Wildman–Crippen)
3 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.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

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

Element composition

C H I O 0 3 6 9 12 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 weight621.93492.76
Calculated LogP (Wildman–Crippen)4.625486.07
Topological polar surface area66.7647.12
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H9I3O4dimensionless
Molecular weight621.934g/mol
Monoisotopic exact mass621.7635Da
Topological polar surface area66.76Ų
Calculated LogP (Wildman–Crippen)4.6254dimensionless
Molar refractivity (Wildman–Crippen)104.1136cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms21count
Heteroatoms7count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0714fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area161.8674Ų
Valence electrons110count
Radical electrons0count
Bertz complexity677.6087index
Balaban J2.3122index

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 Levothyroxine Sodium Imp. C (EP): [4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl] acetic Acid (Triiodothyroacetic Acid)

Qualification and safety assessment of Levothyroxine Sodium Imp. C (EP): [4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl] acetic Acid (Triiodothyroacetic Acid)

Explore toxicological qualification of Levothyroxine Sodium Imp. C (EP): [4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl] acetic Acid (Triiodothyroacetic Acid) and ICH M7 mutagenic impurity assessment of Levothyroxine Sodium Imp. C (EP): [4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl] acetic Acid (Triiodothyroacetic Acid) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Levothyroxine Sodium Imp. C (EP): [4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl] acetic Acid (Triiodothyroacetic Acid) and acceptable intake and limit justification for Levothyroxine Sodium Imp. C (EP): [4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl] acetic Acid (Triiodothyroacetic Acid). 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 Levothyroxine Sodium Imp. C (EP): [4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl] acetic Acid (Triiodothyroacetic Acid)

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