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Database / Pharmaceutical impurity

Pharmaceutical impurity

7-[(Hydroxy-2-thienyl-3-thienylacetyl)oxy]-9,9-dimethyl-3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane Bro

7-[(Hydroxy-2-thienyl-3-thienylacetyl)oxy]-9,9-dimethyl-3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane Bro is listed in the pharmaceutical impurity collection. Its represented structure has formula C19H22BrNO4S2 and a calculated molecular weight of 472.43 g/mol.

2D chemical structure

N + O O O H S S O B r - H H H H ( R ) ( S ) ( R ) ( S )

Chemical identity

Catalog name
7-[(Hydroxy-2-thienyl-3-thienylacetyl)oxy]-9,9-dimethyl-3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane Bro
Common name
Not available
Chemical name
[(1R,2S,4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CAS
Not available
SMILES
C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@H]1O[C@H]12.[Br-]
InChI
InChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11?,12-,13+,16+,17-;
InChIKey
DQHNAVOVODVIMG-CJTHRXGHSA-M

Record ID: A3cf1215a3612

Computed properties

C19H22BrNO4S2 Molecular formula
472.426 g/molMolecular weight
471.0174 DaMonoisotopic exact mass
59.06 ŲTopological polar surface area
-0.6503 Calculated LogP (Wildman–Crippen)
99.0962 cm³/molMolar refractivity (Wildman–Crippen)
6 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components. 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 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

Br C H N O S 0 5 10 15 20 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 weight472.42681.97
Calculated LogP (Wildman–Crippen)-0.65039.39
Topological polar surface area59.0640.01
Hydrogen-bond acceptors675.83
Hydrogen-bond donors138.08
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H22BrNO4S2dimensionless
Molecular weight472.426g/mol
Monoisotopic exact mass471.0174Da
Topological polar surface area59.06Ų
Calculated LogP (Wildman–Crippen)-0.6503dimensionless
Molar refractivity (Wildman–Crippen)99.0962cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors1count
Rotatable bonds (strict)4count
Heavy atoms27count
Heteroatoms8count
Rings5count
Aromatic rings2count
Aliphatic rings3count
Saturated rings3count
Aromatic heterocycles2count
Aliphatic heterocycles3count
Saturated heterocycles3count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5263fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters5count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area176.4314Ų
Valence electrons146count
Radical electrons0count
Bertz complexity768.6479index
Balaban J0index

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 7-[(Hydroxy-2-thienyl-3-thienylacetyl)oxy]-9,9-dimethyl-3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane Bro

Qualification and safety assessment of 7-[(Hydroxy-2-thienyl-3-thienylacetyl)oxy]-9,9-dimethyl-3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane Bro

Explore toxicological qualification of 7-[(Hydroxy-2-thienyl-3-thienylacetyl)oxy]-9,9-dimethyl-3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane Bro and ICH M7 mutagenic impurity assessment of 7-[(Hydroxy-2-thienyl-3-thienylacetyl)oxy]-9,9-dimethyl-3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane Bro for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 7-[(Hydroxy-2-thienyl-3-thienylacetyl)oxy]-9,9-dimethyl-3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane Bro and acceptable intake and limit justification for 7-[(Hydroxy-2-thienyl-3-thienylacetyl)oxy]-9,9-dimethyl-3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane Bro. 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.

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