Pharmaceutical impurity

Metaraminol Impurity 24

Metaraminol Impurity 24 is listed in the pharmaceutical impurity collection under CAS 37951-47-6. Its represented structure has formula C16H16O2 and a calculated molecular weight of 240.30 g/mol.

2D chemical structure

Chemical identity

Catalog name: Metaraminol Impurity 24
Common name: Metaraminol Impurity 24
Chemical name: 1-(3-phenylmethoxyphenyl)propan-1-one
CAS: 37951-47-6
SMILES: CCC(=O)c1cccc(OCc2ccccc2)c1
InChI: InChI=1S/C16H16O2/c1-2-16(17)14-9-6-10-15(11-14)18-12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKey: JSKCFWWAJLLROT-UHFFFAOYSA-N
Associated API: Metaraminol

Record ID: A64d31c7bdf6d

Computed properties

C16H16O2 Molecular formula

240.302 g/molMolecular weight

240.115 DaMonoisotopic exact mass

26.3 Å²Topological polar surface area

3.8583 Calculated LogP (Wildman–Crippen)

71.8375 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	240.302	27.64
Calculated LogP (Wildman–Crippen)	3.8583	76.37
Topological polar surface area	26.3	10.80
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	5	60.59

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C16H16O2	dimensionless
Molecular weight	240.302	g/mol
Monoisotopic exact mass	240.115	Da
Topological polar surface area	26.3	Å²
Calculated LogP (Wildman–Crippen)	3.8583	dimensionless
Molar refractivity (Wildman–Crippen)	71.8375	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	5	count
Heavy atoms	18	count
Heteroatoms	2	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.1875	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	107.2233	Å²
Valence electrons	92	count
Radical electrons	0	count
Bertz complexity	517.63	index
Balaban J	2.037	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 Metaraminol Impurity 24

Qualification and safety assessment of Metaraminol Impurity 24

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

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