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Pharmaceutical impurity

Metoclopramide impurity A

Metoclopramide impurity A is listed in the pharmaceutical impurity collection under CAS 5608-13-9. Its represented structure has formula C10H13NO4S and a calculated molecular weight of 243.28 g/mol.

2D chemical structure

S O O N O H O H

Chemical identity

Catalog name
Metoclopramide impurity A
Common name
Metoclopramide impurity A
Chemical name
Not available
CAS
5608-13-9
SMILES
Cc1ccc(S(=O)(=O)N=C(O)C(C)O)cc1
InChI
InChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-10(13)8(2)12/h3-6,8,12H,1-2H3,(H,11,13)
InChIKey
UGYBMUFRMSFALF-UHFFFAOYSA-N
Associated API
metoclopramide | Metoclopramide

Record ID: A44cd414d651e

Computed properties

C10H13NO4S Molecular formula
243.284 g/molMolecular weight
243.0565 DaMonoisotopic exact mass
86.96 ŲTopological polar surface area
1.021 Calculated LogP (Wildman–Crippen)
60.1094 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
2 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 N O S 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 weight243.28428.46
Calculated LogP (Wildman–Crippen)1.02125.62
Topological polar surface area86.9663.24
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H13NO4Sdimensionless
Molecular weight243.284g/mol
Monoisotopic exact mass243.0565Da
Topological polar surface area86.96Ų
Calculated LogP (Wildman–Crippen)1.021dimensionless
Molar refractivity (Wildman–Crippen)60.1094cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)3count
Heavy atoms16count
Heteroatoms6count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area94.1357Ų
Valence electrons88count
Radical electrons0count
Bertz complexity488.0552index
Balaban J3.1299index

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 Metoclopramide impurity A

Qualification and safety assessment of Metoclopramide impurity A

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

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

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