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Pharmaceutical impurity

1-(2-Hydroxyphenyl)-3-phenylpentan-1-one

1-(2-Hydroxyphenyl)-3-phenylpentan-1-one is listed in the pharmaceutical impurity collection under CAS 93651-85-5. Its represented structure has formula C17H18O2 and a calculated molecular weight of 254.33 g/mol.

2D chemical structure

O O H

Chemical identity

Catalog name
1-(2-Hydroxyphenyl)-3-phenylpentan-1-one
Common name
Not available
Chemical name
1-(2-hydroxyphenyl)-3-phenylpentan-1-one
CAS
93651-85-5
SMILES
CCC(CC(=O)c1ccccc1O)c1ccccc1
InChI
InChI=1S/C17H18O2/c1-2-13(14-8-4-3-5-9-14)12-17(19)15-10-6-7-11-16(15)18/h3-11,13,18H,2,12H2,1H3
InChIKey
FSPVJKDNZALFAW-UHFFFAOYSA-N
Associated API
Matrix - API Family Phenprocoumon

Record ID: Ac8be2848e02a

Computed properties

C17H18O2 Molecular formula
254.329 g/molMolecular weight
254.1307 DaMonoisotopic exact mass
37.3 ŲTopological polar surface area
4.1588 Calculated LogP (Wildman–Crippen)
76.5283 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. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 4 8 12 16 Number of atoms

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
DescriptorValuePercentile
Molecular weight254.32931.19
Calculated LogP (Wildman–Crippen)4.158880.45
Topological polar surface area37.318.83
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H18O2dimensionless
Molecular weight254.329g/mol
Monoisotopic exact mass254.1307Da
Topological polar surface area37.3Ų
Calculated LogP (Wildman–Crippen)4.1588dimensionless
Molar refractivity (Wildman–Crippen)76.5283cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)5count
Heavy atoms19count
Heteroatoms2count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2353fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area113.269Ų
Valence electrons98count
Radical electrons0count
Bertz complexity546.1983index
Balaban J2.1571index

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 1-(2-Hydroxyphenyl)-3-phenylpentan-1-one

Qualification and safety assessment of 1-(2-Hydroxyphenyl)-3-phenylpentan-1-one

Explore toxicological qualification of 1-(2-Hydroxyphenyl)-3-phenylpentan-1-one and ICH M7 mutagenic impurity assessment of 1-(2-Hydroxyphenyl)-3-phenylpentan-1-one for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 1-(2-Hydroxyphenyl)-3-phenylpentan-1-one and acceptable intake and limit justification for 1-(2-Hydroxyphenyl)-3-phenylpentan-1-one. 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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