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Database / Pharmaceutical impurity

Pharmaceutical impurity

Cyproheptadine Hydrochloride Imp. B (EP): 10,11-Dihydro-5H-dibenzo[a,d][7]- annulen-5-one (Dibenzosuberone)

Cyproheptadine Hydrochloride Imp. B (EP): 10,11-Dihydro-5H-dibenzo[a,d][7]- annulen-5-one (Dibenzosuberone) is listed in the pharmaceutical impurity collection under CAS 1210-35-1. Its represented structure has formula C15H12O and a calculated molecular weight of 208.26 g/mol.

2D chemical structure

O

Chemical identity

Catalog name
Cyproheptadine Hydrochloride Imp. B (EP): 10,11-Dihydro-5H-dibenzo[a,d][7]- annulen-5-one (Dibenzosuberone)
Common name
Cyproheptadine Hydrochloride Imp. B (EP)
Chemical name
10,11-Dihydro-5H-dibenzo[a,d][7]- annulen-5-one (Dibenzosuberone)
CAS
1210-35-1
SMILES
O=C1c2ccccc2CCc2ccccc21
InChI
InChI=1S/C15H12O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8H,9-10H2
InChIKey
BMVWCPGVLSILMU-UHFFFAOYSA-N
Associated API
Cyproheptadine Hydrochloride

Record ID: A5092c3a838f6

Computed properties

C15H12O Molecular formula
208.26 g/molMolecular weight
208.0888 DaMonoisotopic exact mass
17.07 ŲTopological polar surface area
3.0162 Calculated LogP (Wildman–Crippen)
63.7245 cm³/molMolar refractivity (Wildman–Crippen)
1 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 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H 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 weight208.2619.52
Calculated LogP (Wildman–Crippen)3.016262.22
Topological polar surface area17.074.96
Hydrogen-bond acceptors14.43
Hydrogen-bond donors011.28
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H12Odimensionless
Molecular weight208.26g/mol
Monoisotopic exact mass208.0888Da
Topological polar surface area17.07Ų
Calculated LogP (Wildman–Crippen)3.0162dimensionless
Molar refractivity (Wildman–Crippen)63.7245cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors0count
Rotatable bonds (strict)0count
Heavy atoms16count
Heteroatoms1count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.1333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area94.739Ų
Valence electrons78count
Radical electrons0count
Bertz complexity505.3663index
Balaban J2.2203index

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 Cyproheptadine Hydrochloride Imp. B (EP): 10,11-Dihydro-5H-dibenzo[a,d][7]- annulen-5-one (Dibenzosuberone)

Qualification and safety assessment of Cyproheptadine Hydrochloride Imp. B (EP): 10,11-Dihydro-5H-dibenzo[a,d][7]- annulen-5-one (Dibenzosuberone)

Explore toxicological qualification of Cyproheptadine Hydrochloride Imp. B (EP): 10,11-Dihydro-5H-dibenzo[a,d][7]- annulen-5-one (Dibenzosuberone) and ICH M7 mutagenic impurity assessment of Cyproheptadine Hydrochloride Imp. B (EP): 10,11-Dihydro-5H-dibenzo[a,d][7]- annulen-5-one (Dibenzosuberone) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Cyproheptadine Hydrochloride Imp. B (EP): 10,11-Dihydro-5H-dibenzo[a,d][7]- annulen-5-one (Dibenzosuberone) and acceptable intake and limit justification for Cyproheptadine Hydrochloride Imp. B (EP): 10,11-Dihydro-5H-dibenzo[a,d][7]- annulen-5-one (Dibenzosuberone). The relevant approach depends on the available evidence, exposure and duration of use.

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.

Discuss an assessment for Cyproheptadine Hydrochloride Imp. B (EP): 10,11-Dihydro-5H-dibenzo[a,d][7]- annulen-5-one (Dibenzosuberone)

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