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Pharmaceutical impurity

Albendazole EP Impurity I (Oxibendazole)

Albendazole EP Impurity I (Oxibendazole) is listed in the pharmaceutical impurity collection under CAS 20559-55-1. Its represented structure has formula C12H15N3O3 and a calculated molecular weight of 249.27 g/mol.

2D chemical structure

O H N N H O O N

Chemical identity

Catalog name
Albendazole EP Impurity I (Oxibendazole)
Common name
Albendazole EP Impurity I (Oxibendazole)
Chemical name
methyl N-(5-propoxy-1H-benzimidazol-2-yl)carbamate
CAS
20559-55-1
SMILES
CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1
InChI
InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKey
RAOCRURYZCVHMG-UHFFFAOYSA-N
Associated API
Albendazole

Record ID: Abacf4520f03b

Computed properties

C12H15N3O3 Molecular formula
249.27 g/molMolecular weight
249.1113 DaMonoisotopic exact mass
76.24 ŲTopological polar surface area
2.53 Calculated LogP (Wildman–Crippen)
67.9074 cm³/molMolar refractivity (Wildman–Crippen)
4 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 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 weight249.2730.00
Calculated LogP (Wildman–Crippen)2.5352.76
Topological polar surface area76.2455.36
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H15N3O3dimensionless
Molecular weight249.27g/mol
Monoisotopic exact mass249.1113Da
Topological polar surface area76.24Ų
Calculated LogP (Wildman–Crippen)2.53dimensionless
Molar refractivity (Wildman–Crippen)67.9074cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms18count
Heteroatoms6count
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 area104.3051Ų
Valence electrons96count
Radical electrons0count
Bertz complexity550.4913index
Balaban J2.194index

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 EP Impurity I (Oxibendazole)

Qualification and safety assessment of Albendazole EP Impurity I (Oxibendazole)

Explore toxicological qualification of Albendazole EP Impurity I (Oxibendazole) and ICH M7 mutagenic impurity assessment of Albendazole EP Impurity I (Oxibendazole) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Albendazole EP Impurity I (Oxibendazole) and acceptable intake and limit justification for Albendazole EP Impurity I (Oxibendazole). 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 EP Impurity I (Oxibendazole)

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