Pharmaceutical impurity

Vilanterol Impurity 1

Vilanterol Impurity 1 is listed in the pharmaceutical impurity collection under CAS 2014-83-7. Its represented structure has formula C7H5Cl3 and a calculated molecular weight of 195.48 g/mol.

2D chemical structure

Chemical identity

Catalog name: Vilanterol Impurity 1
Common name: Vilanterol Impurity 1
Chemical name: 1,3-dichloro-2-(chloromethyl)benzene
CAS: 2014-83-7
SMILES: ClCc1c(Cl)cccc1Cl
InChI: InChI=1S/C7H5Cl3/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
InChIKey: LBOBESSDSGODDD-UHFFFAOYSA-N
Associated API: Vilanterol

Record ID: Aa5770616d2c1

Computed properties

C7H5Cl3 Molecular formula

195.476 g/molMolecular weight

193.9457 DaMonoisotopic exact mass

0 Å²Topological polar surface area

3.7322 Calculated LogP (Wildman–Crippen)

46.019 cm³/molMolar refractivity (Wildman–Crippen)

0 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	195.476	16.49
Calculated LogP (Wildman–Crippen)	3.7322	74.52
Topological polar surface area	0	0.50
Hydrogen-bond acceptors	0	0.47
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	1	12.12

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C7H5Cl3	dimensionless
Molecular weight	195.476	g/mol
Monoisotopic exact mass	193.9457	Da
Topological polar surface area	0	Å²
Calculated LogP (Wildman–Crippen)	3.7322	dimensionless
Molar refractivity (Wildman–Crippen)	46.019	cm³/mol
Hydrogen-bond acceptors	0	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	1	count
Heavy atoms	10	count
Heteroatoms	3	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.1429	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	74.7061	Å²
Valence electrons	54	count
Radical electrons	0	count
Bertz complexity	212.0429	index
Balaban J	3.1695	index

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 Vilanterol Impurity 1

Qualification and safety assessment of Vilanterol Impurity 1

Explore toxicological qualification of Vilanterol Impurity 1 and ICH M7 mutagenic impurity assessment of Vilanterol Impurity 1 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Vilanterol Impurity 1 and acceptable intake and limit justification for Vilanterol Impurity 1. 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.

Discuss an assessment for Vilanterol Impurity 1

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