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Pharmaceutical impurity

Clavulanic acid Impurity G

Clavulanic acid Impurity G is listed in the pharmaceutical impurity collection under CAS 374816-32-7. Its represented structure has formula C13H15NO6 and a calculated molecular weight of 281.26 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Clavulanic acid Impurity G
Common name
Clavulanic acid Impurity G
Chemical name
4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CAS
374816-32-7
SMILES
O=C(O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI
InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-10(13(19)20)14-11(16)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/t10-/m0/s1
InChIKey
ZMLAEOWQOQIWJT-JTQLQIEISA-N
Associated API
Clavulanic acid

Record ID: A6b41be83973a

Computed properties

C13H15NO6 Molecular formula
281.264 g/molMolecular weight
281.0899 DaMonoisotopic exact mass
123.93 ŲTopological polar surface area
0.3689 Calculated LogP (Wildman–Crippen)
68.2471 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 4 8 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 weight281.26438.39
Calculated LogP (Wildman–Crippen)0.368917.37
Topological polar surface area123.9382.97
Hydrogen-bond acceptors450.68
Hydrogen-bond donors489.70
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H15NO6dimensionless
Molecular weight281.264g/mol
Monoisotopic exact mass281.0899Da
Topological polar surface area123.93Ų
Calculated LogP (Wildman–Crippen)0.3689dimensionless
Molar refractivity (Wildman–Crippen)68.2471cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors4count
Rotatable bonds (strict)7count
Heavy atoms20count
Heteroatoms7count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3077fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area114.4031Ų
Valence electrons108count
Radical electrons0count
Bertz complexity496.0878index
Balaban J2.6035index

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 Clavulanic acid Impurity G

Qualification and safety assessment of Clavulanic acid Impurity G

Explore toxicological qualification of Clavulanic acid Impurity G and ICH M7 mutagenic impurity assessment of Clavulanic acid Impurity G for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Clavulanic acid Impurity G and acceptable intake and limit justification for Clavulanic acid Impurity G. 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 Clavulanic acid Impurity G

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