Pharmaceutical impurity

Olaparib Impurity 33

Olaparib Impurity 33 is listed in the pharmaceutical impurity collection under CAS 550363-85-4. Its represented structure has formula C8H5FO3 and a calculated molecular weight of 168.12 g/mol.

2D chemical structure

Chemical identity

Catalog name: Olaparib Impurity 33
Common name: Olaparib Impurity 33
Chemical name: 2-fluoro-5-formylbenzoic acid
CAS: 550363-85-4
SMILES: O=Cc1ccc(F)c(C(=O)O)c1
InChI: InChI=1S/C8H5FO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-4H,(H,11,12)
InChIKey: XZUFXXPSLGVLFC-UHFFFAOYSA-N
Associated API: Olaparib

Record ID: Ab911355452e7

Computed properties

C8H5FO3 Molecular formula

168.123 g/molMolecular weight

168.0223 DaMonoisotopic exact mass

54.37 Å²Topological polar surface area

1.3364 Calculated LogP (Wildman–Crippen)

38.7468 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.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	168.123	9.70
Calculated LogP (Wildman–Crippen)	1.3364	30.70
Topological polar surface area	54.37	35.22
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C8H5FO3	dimensionless
Molecular weight	168.123	g/mol
Monoisotopic exact mass	168.0223	Da
Topological polar surface area	54.37	Å²
Calculated LogP (Wildman–Crippen)	1.3364	dimensionless
Molar refractivity (Wildman–Crippen)	38.7468	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	12	count
Heteroatoms	4	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	67.4441	Å²
Valence electrons	62	count
Radical electrons	0	count
Bertz complexity	333.0749	index
Balaban J	3.2542	index

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 Olaparib Impurity 33

Qualification and safety assessment of Olaparib Impurity 33

Explore toxicological qualification of Olaparib Impurity 33 and ICH M7 mutagenic impurity assessment of Olaparib Impurity 33 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Olaparib Impurity 33 and acceptable intake and limit justification for Olaparib Impurity 33. 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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