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Pharmaceutical impurity

Saccharin Impurity 6

Saccharin Impurity 6 is listed in the pharmaceutical impurity collection under CAS 24683-20-3. Its represented structure has formula C11H11NO5S and a calculated molecular weight of 269.28 g/mol.

2D chemical structure

O O N O S O O

Chemical identity

Catalog name
Saccharin Impurity 6
Common name
Saccharin Impurity 6
Chemical name
ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CAS
24683-20-3
SMILES
CCOC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChI
InChI=1S/C11H11NO5S/c1-2-17-10(13)7-12-11(14)8-5-3-4-6-9(8)18(12,15)16/h3-6H,2,7H2,1H3
InChIKey
YKCQHUPTHHPHGX-UHFFFAOYSA-N
Associated API
Saccharin

Record ID: A0cd77951d7b6

Computed properties

C11H11NO5S Molecular formula
269.278 g/molMolecular weight
269.0358 DaMonoisotopic exact mass
80.75 ŲTopological polar surface area
0.3942 Calculated LogP (Wildman–Crippen)
61.2973 cm³/molMolar refractivity (Wildman–Crippen)
5 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 N O S 0 3 6 9 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 weight269.27834.96
Calculated LogP (Wildman–Crippen)0.394217.63
Topological polar surface area80.7558.60
Hydrogen-bond acceptors565.12
Hydrogen-bond donors011.28
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC11H11NO5Sdimensionless
Molecular weight269.278g/mol
Monoisotopic exact mass269.0358Da
Topological polar surface area80.75Ų
Calculated LogP (Wildman–Crippen)0.3942dimensionless
Molar refractivity (Wildman–Crippen)61.2973cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors0count
Rotatable bonds (strict)3count
Heavy atoms18count
Heteroatoms7count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2727fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area104.2075Ų
Valence electrons96count
Radical electrons0count
Bertz complexity607.6145index
Balaban J2.3674index

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 Saccharin Impurity 6

Qualification and safety assessment of Saccharin Impurity 6

Explore toxicological qualification of Saccharin Impurity 6 and ICH M7 mutagenic impurity assessment of Saccharin Impurity 6 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Saccharin Impurity 6 and acceptable intake and limit justification for Saccharin Impurity 6. 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 Saccharin Impurity 6

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