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Pharmaceutical impurity

D,L-Pantolactone

D,L-Pantolactone is listed in the pharmaceutical impurity collection under CAS 79-50-5. Its represented structure has formula C6H10O3 and a calculated molecular weight of 130.14 g/mol.

2D chemical structure

O O O H

Chemical identity

Catalog name
D,L-Pantolactone
Common name
D,L-Pantolactone
Chemical name
3-hydroxy-4,4-dimethyloxolan-2-one
CAS
79-50-5
SMILES
CC1(C)COC(=O)C1O
InChI
InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3
InChIKey
SERHXTVXHNVDKA-UHFFFAOYSA-N
Associated API
Matrix - API Family Dexpanthenol; Calcium Pantothenate

Record ID: Ad6e896991c5b

Computed properties

C6H10O3 Molecular formula
130.143 g/molMolecular weight
130.063 DaMonoisotopic exact mass
46.53 ŲTopological polar surface area
-0.0697 Calculated LogP (Wildman–Crippen)
30.7468 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. 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 H O 0 3 6 9 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 weight130.1433.16
Calculated LogP (Wildman–Crippen)-0.069713.44
Topological polar surface area46.5328.31
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC6H10O3dimensionless
Molecular weight130.143g/mol
Monoisotopic exact mass130.063Da
Topological polar surface area46.53Ų
Calculated LogP (Wildman–Crippen)-0.0697dimensionless
Molar refractivity (Wildman–Crippen)30.7468cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)0count
Heavy atoms9count
Heteroatoms3count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.8333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area53.6274Ų
Valence electrons52count
Radical electrons0count
Bertz complexity139.2384index
Balaban J2.7331index

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 D,L-Pantolactone

Qualification and safety assessment of D,L-Pantolactone

Explore toxicological qualification of D,L-Pantolactone and ICH M7 mutagenic impurity assessment of D,L-Pantolactone for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for D,L-Pantolactone and acceptable intake and limit justification for D,L-Pantolactone. 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.

Discuss an assessment for D,L-Pantolactone

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