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API & reference standards

Acetaminosalol

Acetaminosalol is listed in the API and reference-standard collection under CAS 118-57-0. Its represented structure has formula C15H13NO4 and a calculated molecular weight of 271.27 g/mol.

2D chemical structure

O N H O O H O

Chemical identity

Catalog name
Acetaminosalol
Common name
Acetaminosalol
Chemical name
(4-acetamidophenyl) 2-hydroxybenzoate
CAS
118-57-0
SMILES
CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
InChI
InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)
InChIKey
TWIIVLKQFJBFPW-UHFFFAOYSA-N

Record ID: Ac6c17fa31590

Computed properties

C15H13NO4 Molecular formula
271.272 g/molMolecular weight
271.0845 DaMonoisotopic exact mass
75.63 ŲTopological polar surface area
2.5698 Calculated LogP (Wildman–Crippen)
73.811 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
2 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

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 N O 0 4 8 12 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 weight271.27235.64
Calculated LogP (Wildman–Crippen)2.569853.56
Topological polar surface area75.6354.75
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H13NO4dimensionless
Molecular weight271.272g/mol
Monoisotopic exact mass271.0845Da
Topological polar surface area75.63Ų
Calculated LogP (Wildman–Crippen)2.5698dimensionless
Molar refractivity (Wildman–Crippen)73.811cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)3count
Heavy atoms20count
Heteroatoms5count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area115.364Ų
Valence electrons102count
Radical electrons0count
Bertz complexity634.5767index
Balaban J2.0852index

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 Acetaminosalol

PDE, HBEL and impurity assessment for Acetaminosalol

For a substance-specific assessment, request a PDE report for Acetaminosalol or explore HBEL derivation for Acetaminosalol. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Acetaminosalol and qualification of impurities related to Acetaminosalol.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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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