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Pharmaceutical impurity

Risedronate Impurity D

Risedronate Impurity D is listed in the pharmaceutical impurity collection under CAS 6419-36-9. Its represented structure has formula C7H8ClNO2 and a calculated molecular weight of 173.60 g/mol.

2D chemical structure

H C l O H O N

Chemical identity

Catalog name
Risedronate Impurity D
Common name
Risedronate Impurity D
Chemical name
Not available
CAS
6419-36-9
SMILES
Cl.O=C(O)Cc1cccnc1
InChI
InChI=1S/C7H7NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h1-3,5H,4H2,(H,9,10);1H
InChIKey
XVCCOEWNFXXUEV-UHFFFAOYSA-N
Associated API
risedronate | Risedronate

Record ID: A3cfe36e560bb

Computed properties

C7H8ClNO2 Molecular formula
173.599 g/molMolecular weight
173.0244 DaMonoisotopic exact mass
50.19 ŲTopological polar surface area
1.1305 Calculated LogP (Wildman–Crippen)
42.8248 cm³/molMolar refractivity (Wildman–Crippen)
2 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.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 2 4 6 8 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 weight173.59910.95
Calculated LogP (Wildman–Crippen)1.130527.35
Topological polar surface area50.1931.71
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H8ClNO2dimensionless
Molecular weight173.599g/mol
Monoisotopic exact mass173.0244Da
Topological polar surface area50.19Ų
Calculated LogP (Wildman–Crippen)1.1305dimensionless
Molar refractivity (Wildman–Crippen)42.8248cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms11count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1429fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area70.4898Ų
Valence electrons60count
Radical electrons0count
Bertz complexity225.142index
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 Risedronate Impurity D

Qualification and safety assessment of Risedronate Impurity D

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

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

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