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Pharmaceutical impurity

Albendazole sulfone

Albendazole sulfone is listed in the pharmaceutical impurity collection under CAS 75184-71-3. Its represented structure has formula C12H15N3O4S and a calculated molecular weight of 297.34 g/mol.

2D chemical structure

S O O H N N H O O N

Chemical identity

Catalog name
Albendazole sulfone
Common name
Albendazole sulfone
Chemical name
methyl N-(5-propylsulfonyl-1H-benzimidazol-2-yl)carbamate
CAS
75184-71-3
SMILES
CCCS(=O)(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1
InChI
InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKey
CLSJYOLYMZNKJB-UHFFFAOYSA-N
Associated API
Albendazole

Record ID: A6d4fdb266155

Computed properties

C12H15N3O4S Molecular formula
297.336 g/molMolecular weight
297.0783 DaMonoisotopic exact mass
101.15 ŲTopological polar surface area
1.9249 Calculated LogP (Wildman–Crippen)
74.4652 cm³/molMolar refractivity (Wildman–Crippen)
5 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 N O S 0 4 8 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 weight297.33643.32
Calculated LogP (Wildman–Crippen)1.924941.17
Topological polar surface area101.1573.06
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H15N3O4Sdimensionless
Molecular weight297.336g/mol
Monoisotopic exact mass297.0783Da
Topological polar surface area101.15Ų
Calculated LogP (Wildman–Crippen)1.9249dimensionless
Molar refractivity (Wildman–Crippen)74.4652cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms20count
Heteroatoms8count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area115.8169Ų
Valence electrons108count
Radical electrons0count
Bertz complexity736.2404index
Balaban J2.3734index

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 Albendazole sulfone

Qualification and safety assessment of Albendazole sulfone

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

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

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