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Pharmaceutical impurity

Ondansetron Hydrochloride Dihydrate Imp. G (EP): (3RS)-3-[(1H-Imidazol-1- yl)methyl]-9-methyl-1,2,3,9-tetrahydro-4H- carbazol-4-one (C-Demethylondansetron)

Ondansetron Hydrochloride Dihydrate Imp. G (EP): (3RS)-3-[(1H-Imidazol-1- yl)methyl]-9-methyl-1,2,3,9-tetrahydro-4H- carbazol-4-one (C-Demethylondansetron) is listed in the pharmaceutical impurity collection under CAS 99614-03-6. Its represented structure has formula C17H17N3O and a calculated molecular weight of 279.34 g/mol.

2D chemical structure

N O N N

Chemical identity

Catalog name
Ondansetron Hydrochloride Dihydrate Imp. G (EP): (3RS)-3-[(1H-Imidazol-1- yl)methyl]-9-methyl-1,2,3,9-tetrahydro-4H- carbazol-4-one (C-Demethylondansetron)
Common name
Ondansetron Hydrochloride Dihydrate Imp. G (EP)
Chemical name
(3RS)-3-[(1H-Imidazol-1- yl)methyl]-9-methyl-1,2,3,9-tetrahydro-4H- carbazol-4-one (C-Demethylondansetron)
CAS
99614-03-6
SMILES
Cn1c2c(c3ccccc31)C(=O)C(Cn1ccnc1)CC2
InChI
InChI=1S/C17H17N3O/c1-19-14-5-3-2-4-13(14)16-15(19)7-6-12(17(16)21)10-20-9-8-18-11-20/h2-5,8-9,11-12H,6-7,10H2,1H3
InChIKey
KPSGSRBENRBWPG-UHFFFAOYSA-N
Associated API
Ondansetron Hydrochloride Dihydrate

Record ID: A1f9de75458aa

Computed properties

C17H17N3O Molecular formula
279.343 g/molMolecular weight
279.1372 DaMonoisotopic exact mass
39.82 ŲTopological polar surface area
2.8201 Calculated LogP (Wildman–Crippen)
81.2875 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. 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 N 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 weight279.34337.98
Calculated LogP (Wildman–Crippen)2.820158.27
Topological polar surface area39.8221.68
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H17N3Odimensionless
Molecular weight279.343g/mol
Monoisotopic exact mass279.1372Da
Topological polar surface area39.82Ų
Calculated LogP (Wildman–Crippen)2.8201dimensionless
Molar refractivity (Wildman–Crippen)81.2875cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms21count
Heteroatoms4count
Rings4count
Aromatic rings3count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.2941fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area122.5734Ų
Valence electrons106count
Radical electrons0count
Bertz complexity814.0479index
Balaban J1.7854index

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 Ondansetron Hydrochloride Dihydrate Imp. G (EP): (3RS)-3-[(1H-Imidazol-1- yl)methyl]-9-methyl-1,2,3,9-tetrahydro-4H- carbazol-4-one (C-Demethylondansetron)

Qualification and safety assessment of Ondansetron Hydrochloride Dihydrate Imp. G (EP): (3RS)-3-[(1H-Imidazol-1- yl)methyl]-9-methyl-1,2,3,9-tetrahydro-4H- carbazol-4-one (C-Demethylondansetron)

Explore toxicological qualification of Ondansetron Hydrochloride Dihydrate Imp. G (EP): (3RS)-3-[(1H-Imidazol-1- yl)methyl]-9-methyl-1,2,3,9-tetrahydro-4H- carbazol-4-one (C-Demethylondansetron) and ICH M7 mutagenic impurity assessment of Ondansetron Hydrochloride Dihydrate Imp. G (EP): (3RS)-3-[(1H-Imidazol-1- yl)methyl]-9-methyl-1,2,3,9-tetrahydro-4H- carbazol-4-one (C-Demethylondansetron) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ondansetron Hydrochloride Dihydrate Imp. G (EP): (3RS)-3-[(1H-Imidazol-1- yl)methyl]-9-methyl-1,2,3,9-tetrahydro-4H- carbazol-4-one (C-Demethylondansetron) and acceptable intake and limit justification for Ondansetron Hydrochloride Dihydrate Imp. G (EP): (3RS)-3-[(1H-Imidazol-1- yl)methyl]-9-methyl-1,2,3,9-tetrahydro-4H- carbazol-4-one (C-Demethylondansetron). 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 Ondansetron Hydrochloride Dihydrate Imp. G (EP): (3RS)-3-[(1H-Imidazol-1- yl)methyl]-9-methyl-1,2,3,9-tetrahydro-4H- carbazol-4-one (C-Demethylondansetron)

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