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Pharmaceutical impurity

Piperacillin for peak identification

Piperacillin for peak identification is listed in the pharmaceutical impurity collection under CAS 61477-96-1. Its represented structure has formula C23H27N5O7S and a calculated molecular weight of 517.56 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Piperacillin for peak identification
Common name
Piperacillin for peak identification
Chemical name
Not available
CAS
61477-96-1
SMILES
CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O
InChI
InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1
InChIKey
IVBHGBMCVLDMKU-GXNBUGAJSA-N
Associated API
piperacillin

Record ID: A57736c59b935

Computed properties

C23H27N5O7S Molecular formula
517.564 g/molMolecular weight
517.1631 DaMonoisotopic exact mass
163.41 ŲTopological polar surface area
0.8044 Calculated LogP (Wildman–Crippen)
130.7934 cm³/molMolar refractivity (Wildman–Crippen)
7 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.

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 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 weight517.56486.74
Calculated LogP (Wildman–Crippen)0.804422.54
Topological polar surface area163.4191.35
Hydrogen-bond acceptors783.12
Hydrogen-bond donors381.39
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC23H27N5O7Sdimensionless
Molecular weight517.564g/mol
Monoisotopic exact mass517.1631Da
Topological polar surface area163.41Ų
Calculated LogP (Wildman–Crippen)0.8044dimensionless
Molar refractivity (Wildman–Crippen)130.7934cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors3count
Rotatable bonds (strict)6count
Heavy atoms36count
Heteroatoms13count
Rings4count
Aromatic rings1count
Aliphatic rings3count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles3count
Saturated heterocycles3count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4783fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters4count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area210.84Ų
Valence electrons192count
Radical electrons0count
Bertz complexity1,154.7665index
Balaban J1.6297index

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 Piperacillin for peak identification

Qualification and safety assessment of Piperacillin for peak identification

Explore toxicological qualification of Piperacillin for peak identification and ICH M7 mutagenic impurity assessment of Piperacillin for peak identification for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Piperacillin for peak identification and acceptable intake and limit justification for Piperacillin for peak identification. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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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