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Pharmaceutical impurity

Hyoscine hydrobromide impurity B

Hyoscine hydrobromide impurity B is listed in the pharmaceutical impurity collection under CAS 4684-28-0. Its represented structure has formula C16H19NO4 and a calculated molecular weight of 289.33 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Hyoscine hydrobromide impurity B
Common name
Hyoscine hydrobromide impurity B
Chemical name
Not available
CAS
4684-28-0
SMILES
O=C(O[C@H]1C[C@@H]2N[C@H](C1)[C@H]1O[C@H]12)[C@H](CO)c1ccccc1
InChI
InChI=1S/C16H19NO4/c18-8-11(9-4-2-1-3-5-9)16(19)20-10-6-12-14-15(21-14)13(7-10)17-12/h1-5,10-15,17-18H,6-8H2/t10-,11-,12-,13+,14-,15+/m1/s1
InChIKey
MOYZEMOPQDTDHA-LACSLYJWSA-N
Associated API
Hyoscine hydrobromide | hyoscine

Record ID: Af03ad5a39d94

Computed properties

C16H19NO4 Molecular formula
289.331 g/molMolecular weight
289.1314 DaMonoisotopic exact mass
71.09 ŲTopological polar surface area
0.5759 Calculated LogP (Wildman–Crippen)
74.7555 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 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 4 8 12 16 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 weight289.33141.03
Calculated LogP (Wildman–Crippen)0.575919.73
Topological polar surface area71.0950.70
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC16H19NO4dimensionless
Molecular weight289.331g/mol
Monoisotopic exact mass289.1314Da
Topological polar surface area71.09Ų
Calculated LogP (Wildman–Crippen)0.5759dimensionless
Molar refractivity (Wildman–Crippen)74.7555cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms21count
Heteroatoms5count
Rings4count
Aromatic rings1count
Aliphatic rings3count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles3count
Saturated heterocycles3count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5625fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters6count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area122.796Ų
Valence electrons112count
Radical electrons0count
Bertz complexity518.3383index
Balaban J1.4092index

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 Hyoscine hydrobromide impurity B

Qualification and safety assessment of Hyoscine hydrobromide impurity B

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

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

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