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Pharmaceutical impurity

Trospium impurity B

Trospium impurity B is listed in the pharmaceutical impurity collection under CAS 16444-19-2. Its represented structure has formula C21H23NO3 and a calculated molecular weight of 337.42 g/mol.

2D chemical structure

O O H N H O H H ( R ) ( R ) ( S )

Chemical identity

Catalog name
Trospium impurity B
Common name
Trospium impurity B
Chemical name
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CAS
16444-19-2
SMILES
O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)C(O)(c1ccccc1)c1ccccc1
InChI
InChI=1S/C21H23NO3/c23-20(25-19-13-17-11-12-18(14-19)22-17)21(24,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19,22,24H,11-14H2/t17-,18+,19+
InChIKey
HIIVXBCWDPCZJA-BWTSREIZSA-N
Associated API
Trospium

Record ID: Ac4f7d18a3ef4

Computed properties

C21H23NO3 Molecular formula
337.419 g/molMolecular weight
337.1678 DaMonoisotopic exact mass
58.56 ŲTopological polar surface area
2.7487 Calculated LogP (Wildman–Crippen)
94.9425 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 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 weight337.41954.92
Calculated LogP (Wildman–Crippen)2.748756.90
Topological polar surface area58.5639.31
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H23NO3dimensionless
Molecular weight337.419g/mol
Monoisotopic exact mass337.1678Da
Topological polar surface area58.56Ų
Calculated LogP (Wildman–Crippen)2.7487dimensionless
Molar refractivity (Wildman–Crippen)94.9425cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms25count
Heteroatoms4count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.381fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area147.3805Ų
Valence electrons130count
Radical electrons0count
Bertz complexity679.8211index
Balaban J1.6283index

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 Trospium impurity B

Qualification and safety assessment of Trospium impurity B

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

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

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