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Pharmaceutical impurity

Cefpodoxime proxetil for impurity H identification

Cefpodoxime proxetil for impurity H identification is listed in the pharmaceutical impurity collection under CAS 87239-81-4. Its represented structure has formula C21H27N5O9S2 and a calculated molecular weight of 557.61 g/mol.

2D chemical structure

O O O O O O N O N O H N O S N H N H S H ( R ) ( R ) ( Z )

Chemical identity

Catalog name
Cefpodoxime proxetil for impurity H identification
Common name
Cefpodoxime proxetil for impurity H identification
Chemical name
Not available
CAS
87239-81-4
SMILES
COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](N=C(O)/C(=N\OC)c3csc(=N)[nH]3)[C@H]2SC1
InChI
InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1
InChIKey
LTINZAODLRIQIX-FBXRGJNPSA-N
Associated API
cefpodoxime | Cefpodoxime proxetil for

Record ID: Ae050edebc10c

Computed properties

C21H27N5O9S2 Molecular formula
557.607 g/molMolecular weight
557.125 DaMonoisotopic exact mass
185.19 ŲTopological polar surface area
1.4977 Calculated LogP (Wildman–Crippen)
132.1722 cm³/molMolar refractivity (Wildman–Crippen)
13 countHydrogen-bond acceptors
3 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 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 6 12 18 24 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 weight557.60789.68
Calculated LogP (Wildman–Crippen)1.497733.37
Topological polar surface area185.1993.78
Hydrogen-bond acceptors1396.65
Hydrogen-bond donors381.39
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H27N5O9S2dimensionless
Molecular weight557.607g/mol
Monoisotopic exact mass557.125Da
Topological polar surface area185.19Ų
Calculated LogP (Wildman–Crippen)1.4977dimensionless
Molar refractivity (Wildman–Crippen)132.1722cm³/mol
Hydrogen-bond acceptors13count
Hydrogen-bond donors3count
Rotatable bonds (strict)10count
Heavy atoms37count
Heteroatoms16count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5238fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area219.3186Ų
Valence electrons202count
Radical electrons0count
Bertz complexity1,189.0055index
Balaban J1.8017index

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 Cefpodoxime proxetil for impurity H identification

Qualification and safety assessment of Cefpodoxime proxetil for impurity H identification

Explore toxicological qualification of Cefpodoxime proxetil for impurity H identification and ICH M7 mutagenic impurity assessment of Cefpodoxime proxetil for impurity H identification for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Cefpodoxime proxetil for impurity H identification and acceptable intake and limit justification for Cefpodoxime proxetil for impurity H identification. 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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