Pharmaceutical impurity

Quetiapine impurity 15

Quetiapine impurity 15 is listed in the pharmaceutical impurity collection under CAS 628-89-7. Its represented structure has formula C4H9ClO2 and a calculated molecular weight of 124.57 g/mol.

2D chemical structure

Chemical identity

Catalog name: Quetiapine impurity 15
Common name: Quetiapine impurity 15
Chemical name: 2-(2-chloroethoxy)ethanol
CAS: 628-89-7
SMILES: OCCOCCCl
InChI: InChI=1S/C4H9ClO2/c5-1-3-7-4-2-6/h6H,1-4H2
InChIKey: LECMBPWEOVZHKN-UHFFFAOYSA-N
Associated API: Quetiapine

Record ID: A57aa4757959b

Computed properties

C4H9ClO2 Molecular formula

124.567 g/molMolecular weight

124.0291 DaMonoisotopic exact mass

29.46 Å²Topological polar surface area

0.2341 Calculated LogP (Wildman–Crippen)

28.6248 cm³/molMolar refractivity (Wildman–Crippen)

2 countHydrogen-bond acceptors

1 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	124.567	2.48
Calculated LogP (Wildman–Crippen)	0.2341	16.06
Topological polar surface area	29.46	13.08
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	4	49.39

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C4H9ClO2	dimensionless
Molecular weight	124.567	g/mol
Monoisotopic exact mass	124.0291	Da
Topological polar surface area	29.46	Å²
Calculated LogP (Wildman–Crippen)	0.2341	dimensionless
Molar refractivity (Wildman–Crippen)	28.6248	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	4	count
Heavy atoms	7	count
Heteroatoms	3	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	48.0451	Å²
Valence electrons	44	count
Radical electrons	0	count
Bertz complexity	28.8708	index
Balaban J	2.4475	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 Quetiapine impurity 15

Qualification and safety assessment of Quetiapine impurity 15

Explore toxicological qualification of Quetiapine impurity 15 and ICH M7 mutagenic impurity assessment of Quetiapine impurity 15 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Quetiapine impurity 15 and acceptable intake and limit justification for Quetiapine impurity 15. 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 Quetiapine impurity 15

Explore Altox services and software through the Altox Pharma-Hub.