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Pharmaceutical impurity

Cefoxitin EP Impurity C (Cefalotin Impurity D)

Cefoxitin EP Impurity C (Cefalotin Impurity D) is listed in the pharmaceutical impurity collection under CAS 10590-10-0. Its represented structure has formula C14H12N2O4S2 and a calculated molecular weight of 336.39 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Cefoxitin EP Impurity C (Cefalotin Impurity D)
Common name
Cefoxitin EP Impurity C (Cefalotin Impurity D)
Chemical name
Not available
CAS
10590-10-0
SMILES
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12
InChI
InChI=1S/C14H12N2O4S2/c17-9(4-8-2-1-3-21-8)15-10-12(18)16-11-7(5-20-14(11)19)6-22-13(10)16/h1-3,10,13H,4-6H2,(H,15,17)/t10-,13-/m1/s1
InChIKey
MFCXPAIGTKPWIS-ZWNOBZJWSA-N
Associated API
Cefoxitin

Record ID: Aec425f655056

Computed properties

C14H12N2O4S2 Molecular formula
336.394 g/molMolecular weight
336.0238 DaMonoisotopic exact mass
75.71 ŲTopological polar surface area
0.5014 Calculated LogP (Wildman–Crippen)
81.0307 cm³/molMolar refractivity (Wildman–Crippen)
6 countHydrogen-bond acceptors
1 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 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 weight336.39454.73
Calculated LogP (Wildman–Crippen)0.501418.79
Topological polar surface area75.7154.89
Hydrogen-bond acceptors675.83
Hydrogen-bond donors138.08
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H12N2O4S2dimensionless
Molecular weight336.394g/mol
Monoisotopic exact mass336.0238Da
Topological polar surface area75.71Ų
Calculated LogP (Wildman–Crippen)0.5014dimensionless
Molar refractivity (Wildman–Crippen)81.0307cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors1count
Rotatable bonds (strict)3count
Heavy atoms22count
Heteroatoms8count
Rings4count
Aromatic rings1count
Aliphatic rings3count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles3count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3571fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area134.045Ų
Valence electrons114count
Radical electrons0count
Bertz complexity697.7058index
Balaban J1.4473index

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 Cefoxitin EP Impurity C (Cefalotin Impurity D)

Qualification and safety assessment of Cefoxitin EP Impurity C (Cefalotin Impurity D)

Explore toxicological qualification of Cefoxitin EP Impurity C (Cefalotin Impurity D) and ICH M7 mutagenic impurity assessment of Cefoxitin EP Impurity C (Cefalotin Impurity D) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Cefoxitin EP Impurity C (Cefalotin Impurity D) and acceptable intake and limit justification for Cefoxitin EP Impurity C (Cefalotin Impurity D). 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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