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Pharmaceutical impurity

Bisoprolol Impurity 33

Bisoprolol Impurity 33 is listed in the pharmaceutical impurity collection under CAS 623-05-2. Its represented structure has formula C7H8O2 and a calculated molecular weight of 124.14 g/mol.

2D chemical structure

H O O H

Chemical identity

Catalog name
Bisoprolol Impurity 33
Common name
Bisoprolol Impurity 33
Chemical name
4-(hydroxymethyl)phenol
CAS
623-05-2
SMILES
OCc1ccc(O)cc1
InChI
InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
InChIKey
BVJSUAQZOZWCKN-UHFFFAOYSA-N
Associated API
Bisoprolol

Record ID: A7d88114028ee

Computed properties

C7H8O2 Molecular formula
124.139 g/molMolecular weight
124.0524 DaMonoisotopic exact mass
40.46 ŲTopological polar surface area
0.8845 Calculated LogP (Wildman–Crippen)
34.0296 cm³/molMolar refractivity (Wildman–Crippen)
2 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 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 2 4 6 8 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 weight124.1392.42
Calculated LogP (Wildman–Crippen)0.884523.73
Topological polar surface area40.4622.14
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H8O2dimensionless
Molecular weight124.139g/mol
Monoisotopic exact mass124.0524Da
Topological polar surface area40.46Ų
Calculated LogP (Wildman–Crippen)0.8845dimensionless
Molar refractivity (Wildman–Crippen)34.0296cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)1count
Heavy atoms9count
Heteroatoms2count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1429fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area53.3848Ų
Valence electrons48count
Radical electrons0count
Bertz complexity178.6126index
Balaban J2.8816index

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 Bisoprolol Impurity 33

Qualification and safety assessment of Bisoprolol Impurity 33

Explore toxicological qualification of Bisoprolol Impurity 33 and ICH M7 mutagenic impurity assessment of Bisoprolol Impurity 33 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Bisoprolol Impurity 33 and acceptable intake and limit justification for Bisoprolol Impurity 33. 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 Bisoprolol Impurity 33

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