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Pharmaceutical impurity

Pidolate impurity B

Pidolate impurity B is listed in the pharmaceutical impurity collection under CAS 29227-92-7. Its represented structure has formula C10H14N2O6 and a calculated molecular weight of 258.23 g/mol.

2D chemical structure

O H O N H O O H N O H O ( S ) ( S )

Chemical identity

Catalog name
Pidolate impurity B
Common name
Pidolate impurity B
Chemical name
(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanedioic acid
CAS
29227-92-7
SMILES
O=C(O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
InChI
InChI=1S/C10H14N2O6/c13-7-3-1-5(11-7)9(16)12-6(10(17)18)2-4-8(14)15/h5-6H,1-4H2,(H,11,13)(H,12,16)(H,14,15)(H,17,18)/t5-,6-/m0/s1
InChIKey
YRUFRJRFQFBNQR-WDSKDSINSA-N
Associated API
Pidolate

Record ID: Acdb5f1fa516f

Computed properties

C10H14N2O6 Molecular formula
258.23 g/molMolecular weight
258.0852 DaMonoisotopic exact mass
132.8 ŲTopological polar surface area
-1.3008 Calculated LogP (Wildman–Crippen)
57.601 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
4 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 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N 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 weight258.2332.18
Calculated LogP (Wildman–Crippen)-1.30086.22
Topological polar surface area132.885.45
Hydrogen-bond acceptors450.68
Hydrogen-bond donors489.70
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H14N2O6dimensionless
Molecular weight258.23g/mol
Monoisotopic exact mass258.0852Da
Topological polar surface area132.8Ų
Calculated LogP (Wildman–Crippen)-1.3008dimensionless
Molar refractivity (Wildman–Crippen)57.601cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors4count
Rotatable bonds (strict)6count
Heavy atoms18count
Heteroatoms8count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area102.3522Ų
Valence electrons100count
Radical electrons0count
Bertz complexity380.5642index
Balaban J2.4949index

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 Pidolate impurity B

Qualification and safety assessment of Pidolate impurity B

Explore toxicological qualification of Pidolate impurity B and ICH M7 mutagenic impurity assessment of Pidolate impurity B for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Pidolate impurity B and acceptable intake and limit justification for Pidolate impurity B. 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 Pidolate impurity B

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