Pharmaceutical impurity

Gliquidone Impurity 20

Gliquidone Impurity 20 is listed in the pharmaceutical impurity collection under CAS 29598-22-9. Its represented structure has formula C11H12O2 and a calculated molecular weight of 176.22 g/mol.

2D chemical structure

Chemical identity

Catalog name: Gliquidone Impurity 20
Common name: Gliquidone Impurity 20
Chemical name: 4,4-dimethyl-3H-chromen-2-one
CAS: 29598-22-9
SMILES: CC1(C)CC(=O)Oc2ccccc21
InChI: InChI=1S/C11H12O2/c1-11(2)7-10(12)13-9-6-4-3-5-8(9)11/h3-6H,7H2,1-2H3
InChIKey: ZBSFDCKGUFSQLN-UHFFFAOYSA-N
Associated API: Gliquidone

Record ID: A15cd9e45ff6c

Computed properties

C11H12O2 Molecular formula

176.215 g/molMolecular weight

176.0837 DaMonoisotopic exact mass

26.3 Å²Topological polar surface area

2.2733 Calculated LogP (Wildman–Crippen)

49.72 cm³/molMolar refractivity (Wildman–Crippen)

2 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	176.215	11.55
Calculated LogP (Wildman–Crippen)	2.2733	47.65
Topological polar surface area	26.3	10.80
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	0	3.45

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C11H12O2	dimensionless
Molecular weight	176.215	g/mol
Monoisotopic exact mass	176.0837	Da
Topological polar surface area	26.3	Å²
Calculated LogP (Wildman–Crippen)	2.2733	dimensionless
Molar refractivity (Wildman–Crippen)	49.72	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	0	count
Heavy atoms	13	count
Heteroatoms	2	count
Rings	2	count
Aromatic rings	1	count
Aliphatic rings	1	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	1	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.3636	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	77.5253	Å²
Valence electrons	68	count
Radical electrons	0	count
Bertz complexity	352.8628	index
Balaban J	2.5559	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 Gliquidone Impurity 20

Qualification and safety assessment of Gliquidone Impurity 20

Explore toxicological qualification of Gliquidone Impurity 20 and ICH M7 mutagenic impurity assessment of Gliquidone Impurity 20 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Gliquidone Impurity 20 and acceptable intake and limit justification for Gliquidone Impurity 20. 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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