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Pharmaceutical impurity

Cefazolin Impurity E

Cefazolin Impurity E is listed in the pharmaceutical impurity collection under CAS 29490-19-5. Its represented structure has formula C3H4N2S2 and a calculated molecular weight of 132.21 g/mol.

2D chemical structure

N N H S S

Chemical identity

Catalog name
Cefazolin Impurity E
Common name
Cefazolin Impurity E
Chemical name
Not available
CAS
29490-19-5
SMILES
Cc1nnc(S)s1
InChI
InChI=1S/C3H4N2S2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)
InChIKey
FPVUWZFFEGYCGB-UHFFFAOYSA-N
Associated API
cefazolin | Cefazolin

Record ID: A35fe32572dbe

Computed properties

C3H4N2S2 Molecular formula
132.213 g/molMolecular weight
131.9816 DaMonoisotopic exact mass
25.78 ŲTopological polar surface area
1.1352 Calculated LogP (Wildman–Crippen)
31.898 cm³/molMolar refractivity (Wildman–Crippen)
4 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N S 0 1 2 3 4 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 weight132.2133.39
Calculated LogP (Wildman–Crippen)1.135227.41
Topological polar surface area25.789.48
Hydrogen-bond acceptors450.68
Hydrogen-bond donors138.08
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC3H4N2S2dimensionless
Molecular weight132.213g/mol
Monoisotopic exact mass131.9816Da
Topological polar surface area25.78Ų
Calculated LogP (Wildman–Crippen)1.1352dimensionless
Molar refractivity (Wildman–Crippen)31.898cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors1count
Rotatable bonds (strict)0count
Heavy atoms7count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area50.9995Ų
Valence electrons38count
Radical electrons0count
Bertz complexity143.2234index
Balaban J3.042index

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 Cefazolin Impurity E

Qualification and safety assessment of Cefazolin Impurity E

Explore toxicological qualification of Cefazolin Impurity E and ICH M7 mutagenic impurity assessment of Cefazolin Impurity E for evaluation of this impurity in its pharmaceutical context.

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

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