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Pharmaceutical impurity

Formoterol Impurity 23

Formoterol Impurity 23 is listed in the pharmaceutical impurity collection under CAS 43229-01-2. Its represented structure has formula C15H12BrNO4 and a calculated molecular weight of 350.17 g/mol.

2D chemical structure

O B r O N + O O -

Chemical identity

Catalog name
Formoterol Impurity 23
Common name
Formoterol Impurity 23
Chemical name
Not available
CAS
43229-01-2
SMILES
O=C(CBr)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChI
InChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKey
PBAAKBQGBSUCTG-UHFFFAOYSA-N
Associated API
Formoterol

Record ID: A85b8925f3160

Computed properties

C15H12BrNO4 Molecular formula
350.168 g/molMolecular weight
348.995 DaMonoisotopic exact mass
69.44 ŲTopological polar surface area
3.7514 Calculated LogP (Wildman–Crippen)
81.9949 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
0 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

Br 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 weight350.16857.99
Calculated LogP (Wildman–Crippen)3.751474.86
Topological polar surface area69.4449.23
Hydrogen-bond acceptors450.68
Hydrogen-bond donors011.28
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H12BrNO4dimensionless
Molecular weight350.168g/mol
Monoisotopic exact mass348.995Da
Topological polar surface area69.44Ų
Calculated LogP (Wildman–Crippen)3.7514dimensionless
Molar refractivity (Wildman–Crippen)81.9949cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors0count
Rotatable bonds (strict)6count
Heavy atoms21count
Heteroatoms6count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area129.3789Ų
Valence electrons108count
Radical electrons0count
Bertz complexity657.9781index
Balaban J2.2242index

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 Formoterol Impurity 23

Qualification and safety assessment of Formoterol Impurity 23

Explore toxicological qualification of Formoterol Impurity 23 and ICH M7 mutagenic impurity assessment of Formoterol Impurity 23 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Formoterol Impurity 23 and acceptable intake and limit justification for Formoterol Impurity 23. 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 Formoterol Impurity 23

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