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Pharmaceutical impurity

Apixaban Impurity SM3-1 (Apixaban Impurity 3)

Apixaban Impurity SM3-1 (Apixaban Impurity 3) is listed in the pharmaceutical impurity collection under CAS 609-15-4. Its represented structure has formula C6H9ClO3 and a calculated molecular weight of 164.59 g/mol.

2D chemical structure

O O C l O

Chemical identity

Catalog name
Apixaban Impurity SM3-1 (Apixaban Impurity 3)
Common name
Apixaban Impurity SM3-1 (Apixaban Impurity 3)
Chemical name
ethyl 2-chloro-3-oxobutanoate
CAS
609-15-4
SMILES
CCOC(=O)C(Cl)C(C)=O
InChI
InChI=1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
InChIKey
RDULEYWUGKOCMR-UHFFFAOYSA-N
Associated API
Apixaban

Record ID: A8a015eaed8a7

Computed properties

C6H9ClO3 Molecular formula
164.588 g/molMolecular weight
164.024 DaMonoisotopic exact mass
43.37 ŲTopological polar surface area
0.7459 Calculated LogP (Wildman–Crippen)
36.955 cm³/molMolar refractivity (Wildman–Crippen)
3 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. 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 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H 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 weight164.5888.87
Calculated LogP (Wildman–Crippen)0.745921.72
Topological polar surface area43.3725.37
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC6H9ClO3dimensionless
Molecular weight164.588g/mol
Monoisotopic exact mass164.024Da
Topological polar surface area43.37Ų
Calculated LogP (Wildman–Crippen)0.7459dimensionless
Molar refractivity (Wildman–Crippen)36.955cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)3count
Heavy atoms10count
Heteroatoms4count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area64.3038Ų
Valence electrons58count
Radical electrons0count
Bertz complexity143.9284index
Balaban J3.8232index

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 Apixaban Impurity SM3-1 (Apixaban Impurity 3)

Qualification and safety assessment of Apixaban Impurity SM3-1 (Apixaban Impurity 3)

Explore toxicological qualification of Apixaban Impurity SM3-1 (Apixaban Impurity 3) and ICH M7 mutagenic impurity assessment of Apixaban Impurity SM3-1 (Apixaban Impurity 3) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Apixaban Impurity SM3-1 (Apixaban Impurity 3) and acceptable intake and limit justification for Apixaban Impurity SM3-1 (Apixaban Impurity 3). 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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