Pharmaceutical impurity

Rizatriptan impurity 24

Rizatriptan impurity 24 is listed in the pharmaceutical impurity collection under CAS 4454-01-7. Its represented structure has formula C13H28O4 and a calculated molecular weight of 248.36 g/mol.

2D chemical structure

Chemical identity

Catalog name: Rizatriptan impurity 24
Common name: Rizatriptan impurity 24
Chemical name: 1,1,5,5-tetraethoxypentane
CAS: 4454-01-7
SMILES: CCOC(CCCC(OCC)OCC)OCC
InChI: InChI=1S/C13H28O4/c1-5-14-12(15-6-2)10-9-11-13(16-7-3)17-8-4/h12-13H,5-11H2,1-4H3
InChIKey: JIQDXKKXHABQMX-UHFFFAOYSA-N
Associated API: Rizatriptan

Record ID: A41ef922b7939

Computed properties

C13H28O4 Molecular formula

248.363 g/molMolecular weight

248.1988 DaMonoisotopic exact mass

36.92 Å²Topological polar surface area

2.9549 Calculated LogP (Wildman–Crippen)

67.931 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

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	248.363	29.86
Calculated LogP (Wildman–Crippen)	2.9549	60.96
Topological polar surface area	36.92	18.04
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	12	93.56

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C13H28O4	dimensionless
Molecular weight	248.363	g/mol
Monoisotopic exact mass	248.1988	Da
Topological polar surface area	36.92	Å²
Calculated LogP (Wildman–Crippen)	2.9549	dimensionless
Molar refractivity (Wildman–Crippen)	67.931	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	12	count
Heavy atoms	17	count
Heteroatoms	4	count
Rings	0	count
Aromatic rings	0	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	1	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	105.5727	Å²
Valence electrons	104	count
Radical electrons	0	count
Bertz complexity	124.3549	index
Balaban J	3.7339	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 Rizatriptan impurity 24

Qualification and safety assessment of Rizatriptan impurity 24

Explore toxicological qualification of Rizatriptan impurity 24 and ICH M7 mutagenic impurity assessment of Rizatriptan impurity 24 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Rizatriptan impurity 24 and acceptable intake and limit justification for Rizatriptan impurity 24. 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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