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Pharmaceutical impurity

Bromhexine Impurity 26

Bromhexine Impurity 26 is listed in the pharmaceutical impurity collection under CAS 2724689-57-8. Its represented structure has formula C14H20Br2N2O and a calculated molecular weight of 392.13 g/mol.

2D chemical structure

N + O - B r B r N H 2

Chemical identity

Catalog name
Bromhexine Impurity 26
Common name
Bromhexine Impurity 26
Chemical name
N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide
CAS
2724689-57-8
SMILES
C[N+]([O-])(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChI
InChI=1S/C14H20Br2N2O/c1-18(19,12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3
InChIKey
GQLOSIJWCOMKDT-UHFFFAOYSA-N
Associated API
Bromhexine

Record ID: Ade34519fdeb7

Computed properties

C14H20Br2N2O Molecular formula
392.135 g/molMolecular weight
389.9942 DaMonoisotopic exact mass
49.08 ŲTopological polar surface area
4.5709 Calculated LogP (Wildman–Crippen)
86.3828 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

Br 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 weight392.13567.71
Calculated LogP (Wildman–Crippen)4.570985.36
Topological polar surface area49.0830.14
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H20Br2N2Odimensionless
Molecular weight392.135g/mol
Monoisotopic exact mass389.9942Da
Topological polar surface area49.08Ų
Calculated LogP (Wildman–Crippen)4.5709dimensionless
Molar refractivity (Wildman–Crippen)86.3828cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)3count
Heavy atoms19count
Heteroatoms5count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.5714fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area131.1382Ų
Valence electrons106count
Radical electrons0count
Bertz complexity457.0043index
Balaban J2.1896index

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 Bromhexine Impurity 26

Qualification and safety assessment of Bromhexine Impurity 26

Explore toxicological qualification of Bromhexine Impurity 26 and ICH M7 mutagenic impurity assessment of Bromhexine Impurity 26 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Bromhexine Impurity 26 and acceptable intake and limit justification for Bromhexine Impurity 26. 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 Bromhexine Impurity 26

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