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Pharmaceutical impurity

Venadaparib Impurity 34

Venadaparib Impurity 34 is listed in the pharmaceutical impurity collection under CAS 298682-27-6. Its represented structure has formula C12H12N2O3 and a calculated molecular weight of 232.24 g/mol.

2D chemical structure

N N O H O O

Chemical identity

Catalog name
Venadaparib Impurity 34
Common name
Venadaparib Impurity 34
Chemical name
2-(4-ethyl-1-oxophthalazin-2-yl)acetic acid
CAS
298682-27-6
SMILES
CCc1nn(CC(=O)O)c(=O)c2ccccc12
InChI
InChI=1S/C12H12N2O3/c1-2-10-8-5-3-4-6-9(8)12(17)14(13-10)7-11(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKey
XMXGZKRVENSZAK-UHFFFAOYSA-N
Associated API
Venadaparib

Record ID: Ae03664aa5a4e

Computed properties

C12H12N2O3 Molecular formula
232.239 g/molMolecular weight
232.0848 DaMonoisotopic exact mass
72.19 ŲTopological polar surface area
1.0435 Calculated LogP (Wildman–Crippen)
63.0168 cm³/molMolar refractivity (Wildman–Crippen)
3 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.

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 N O 0 3 6 9 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 weight232.23925.59
Calculated LogP (Wildman–Crippen)1.043525.95
Topological polar surface area72.1951.30
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H12N2O3dimensionless
Molecular weight232.239g/mol
Monoisotopic exact mass232.0848Da
Topological polar surface area72.19Ų
Calculated LogP (Wildman–Crippen)1.0435dimensionless
Molar refractivity (Wildman–Crippen)63.0168cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)3count
Heavy atoms17count
Heteroatoms5count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.25fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area97.3078Ų
Valence electrons88count
Radical electrons0count
Bertz complexity631.1736index
Balaban J2.7563index

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 Venadaparib Impurity 34

Qualification and safety assessment of Venadaparib Impurity 34

Explore toxicological qualification of Venadaparib Impurity 34 and ICH M7 mutagenic impurity assessment of Venadaparib Impurity 34 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Venadaparib Impurity 34 and acceptable intake and limit justification for Venadaparib Impurity 34. 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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