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Pharmaceutical impurity

Polybutylene Terephthalate Cyclic Tetramer

Polybutylene Terephthalate Cyclic Tetramer is listed in the pharmaceutical impurity collection under CAS 29278-72-6. Its represented structure has formula C48H48O16 and a calculated molecular weight of 880.90 g/mol.

2D chemical structure

O O C C C C O O O O C C C C O O O O C C C C O O O O C C C C O O

Chemical identity

Catalog name
Polybutylene Terephthalate Cyclic Tetramer
Common name
Polybutylene Terephthalate Cyclic Tetramer
Chemical name
Not available
CAS
29278-72-6
SMILES
O=C1OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc1cc2
InChI
InChI=1S/C48H48O16/c49-41-33-9-11-35(12-10-33)43(51)59-27-3-4-29-61-45(53)37-17-19-39(20-18-37)47(55)63-31-7-8-32-64-48(56)40-23-21-38(22-24-40)46(54)62-30-6-5-28-60-44(52)36-15-13-34(14-16-36)42(50)58-26-2-1-25-57-41/h9-24H,1-8,25-32H2
InChIKey
HZVHSLWVAJMAKH-UHFFFAOYSA-N
Associated API
Polybutylene Terephthalate

Record ID: Aa70c9fe95134

Computed properties

C48H48O16 Molecular formula
880.896 g/molMolecular weight
880.2942 DaMonoisotopic exact mass
210.4 ŲTopological polar surface area
7.176 Calculated LogP (Wildman–Crippen)
224.964 cm³/molMolar refractivity (Wildman–Crippen)
16 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.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 6 12 18 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 15 30 45 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 weight880.89697.91
Calculated LogP (Wildman–Crippen)7.17697.37
Topological polar surface area210.495.99
Hydrogen-bond acceptors1698.65
Hydrogen-bond donors011.28
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC48H48O16dimensionless
Molecular weight880.896g/mol
Monoisotopic exact mass880.2942Da
Topological polar surface area210.4Ų
Calculated LogP (Wildman–Crippen)7.176dimensionless
Molar refractivity (Wildman–Crippen)224.964cm³/mol
Hydrogen-bond acceptors16count
Hydrogen-bond donors0count
Rotatable bonds (strict)0count
Heavy atoms64count
Heteroatoms16count
Rings20count
Aromatic rings4count
Aliphatic rings16count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles16count
Saturated heterocycles0count
Aromatic carbocycles4count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms8count
Labute approximate surface area368.556Ų
Valence electrons336count
Radical electrons0count
Bertz complexity1,737.9389index
Balaban J1.0848index

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 Polybutylene Terephthalate Cyclic Tetramer

Qualification and safety assessment of Polybutylene Terephthalate Cyclic Tetramer

Explore toxicological qualification of Polybutylene Terephthalate Cyclic Tetramer and ICH M7 mutagenic impurity assessment of Polybutylene Terephthalate Cyclic Tetramer for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Polybutylene Terephthalate Cyclic Tetramer and acceptable intake and limit justification for Polybutylene Terephthalate Cyclic Tetramer. 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.

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