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Pharmaceutical impurity

Empagliflozin Impurity 44

Empagliflozin Impurity 44 is listed in the pharmaceutical impurity collection under CAS 864070-18-8. Its represented structure has formula C13H10BrClO and a calculated molecular weight of 297.58 g/mol.

2D chemical structure

H O B r C l

Chemical identity

Catalog name
Empagliflozin Impurity 44
Common name
Empagliflozin Impurity 44
Chemical name
4-[(5-bromo-2-chlorophenyl)methyl]phenol
CAS
864070-18-8
SMILES
Oc1ccc(Cc2cc(Br)ccc2Cl)cc1
InChI
InChI=1S/C13H10BrClO/c14-11-3-6-13(15)10(8-11)7-9-1-4-12(16)5-2-9/h1-6,8,16H,7H2
InChIKey
CSQCYSDEAYXXTN-UHFFFAOYSA-N
Associated API
Empagliflozin

Record ID: A73139999ad20

Computed properties

C13H10BrClO Molecular formula
297.579 g/molMolecular weight
295.9604 DaMonoisotopic exact mass
20.23 ŲTopological polar surface area
4.3989 Calculated LogP (Wildman–Crippen)
70.0648 cm³/molMolar refractivity (Wildman–Crippen)
1 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

Br C Cl H 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 weight297.57943.48
Calculated LogP (Wildman–Crippen)4.398983.52
Topological polar surface area20.236.60
Hydrogen-bond acceptors14.43
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H10BrClOdimensionless
Molecular weight297.579g/mol
Monoisotopic exact mass295.9604Da
Topological polar surface area20.23Ų
Calculated LogP (Wildman–Crippen)4.3989dimensionless
Molar refractivity (Wildman–Crippen)70.0648cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms16count
Heteroatoms3count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0769fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area107.8185Ų
Valence electrons82count
Radical electrons0count
Bertz complexity493.7858index
Balaban J2.2618index

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 Empagliflozin Impurity 44

Qualification and safety assessment of Empagliflozin Impurity 44

Explore toxicological qualification of Empagliflozin Impurity 44 and ICH M7 mutagenic impurity assessment of Empagliflozin Impurity 44 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Empagliflozin Impurity 44 and acceptable intake and limit justification for Empagliflozin Impurity 44. 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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