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Database / Pharmaceutical impurity

Pharmaceutical impurity

Disalicylide

Disalicylide is listed in the pharmaceutical impurity collection under CAS 486-58-8. Its represented structure has formula C14H8O4 and a calculated molecular weight of 240.21 g/mol.

2D chemical structure

O O O O

Chemical identity

Catalog name
Disalicylide
Common name
Disalicylide
Chemical name
benzo[c][1,5]benzodioxocine-6,12-dione
CAS
486-58-8
SMILES
O=C1Oc2ccccc2C(=O)Oc2ccccc21
InChI
InChI=1S/C14H8O4/c15-13-9-5-1-3-7-11(9)17-14(16)10-6-2-4-8-12(10)18-13/h1-8H
InChIKey
MLSVGAXOQBMEGH-UHFFFAOYSA-N

Record ID: Af68280f61db2

Computed properties

C14H8O4 Molecular formula
240.214 g/molMolecular weight
240.0423 DaMonoisotopic exact mass
52.6 ŲTopological polar surface area
2.4384 Calculated LogP (Wildman–Crippen)
62.801 cm³/molMolar refractivity (Wildman–Crippen)
4 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

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 3 6 9 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 weight240.21427.52
Calculated LogP (Wildman–Crippen)2.438451.06
Topological polar surface area52.633.89
Hydrogen-bond acceptors450.68
Hydrogen-bond donors011.28
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H8O4dimensionless
Molecular weight240.214g/mol
Monoisotopic exact mass240.0423Da
Topological polar surface area52.6Ų
Calculated LogP (Wildman–Crippen)2.4384dimensionless
Molar refractivity (Wildman–Crippen)62.801cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors0count
Rotatable bonds (strict)0count
Heavy atoms18count
Heteroatoms4count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area102.7627Ų
Valence electrons88count
Radical electrons0count
Bertz complexity588.2472index
Balaban J2.1508index

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 Disalicylide

Qualification and safety assessment of Disalicylide

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

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

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