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Database / Pharmaceutical impurity

Pharmaceutical impurity

Fluralaner-006

Fluralaner-006 is listed in the pharmaceutical impurity collection under CAS 52779-76-7. Its represented structure has formula C9H9BrO and a calculated molecular weight of 213.07 g/mol.

2D chemical structure

O B r

Chemical identity

Catalog name
Fluralaner-006
Common name
Fluralaner-006
Chemical name
1-(3-bromo-2-methylphenyl)ethanone
CAS
52779-76-7
SMILES
CC(=O)c1cccc(Br)c1C
InChI
InChI=1S/C9H9BrO/c1-6-8(7(2)11)4-3-5-9(6)10/h3-5H,1-2H3
InChIKey
LBNWYNIGDUWAOQ-UHFFFAOYSA-N

Record ID: A71868f27e3a5

Computed properties

C9H9BrO Molecular formula
213.074 g/molMolecular weight
211.9837 DaMonoisotopic exact mass
17.07 ŲTopological polar surface area
2.9601 Calculated LogP (Wildman–Crippen)
48.8835 cm³/molMolar refractivity (Wildman–Crippen)
1 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 1 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

Br 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 weight213.07420.68
Calculated LogP (Wildman–Crippen)2.960161.05
Topological polar surface area17.074.96
Hydrogen-bond acceptors14.43
Hydrogen-bond donors011.28
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H9BrOdimensionless
Molecular weight213.074g/mol
Monoisotopic exact mass211.9837Da
Topological polar surface area17.07Ų
Calculated LogP (Wildman–Crippen)2.9601dimensionless
Molar refractivity (Wildman–Crippen)48.8835cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors0count
Rotatable bonds (strict)1count
Heavy atoms11count
Heteroatoms2count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2222fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area74.5553Ų
Valence electrons58count
Radical electrons0count
Bertz complexity291.6142index
Balaban J3.2736index

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 Fluralaner-006

Qualification and safety assessment of Fluralaner-006

Explore toxicological qualification of Fluralaner-006 and ICH M7 mutagenic impurity assessment of Fluralaner-006 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Fluralaner-006 and acceptable intake and limit justification for Fluralaner-006. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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.

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