Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Cefepime Dihydrochloride

Cefepime Dihydrochloride is listed in the pharmaceutical impurity collection under CAS 107648-80-6. Its represented structure has formula C19H26Cl2N6O5S2 and a calculated molecular weight of 553.49 g/mol.

2D chemical structure

O N O H N O N O O H N + S S N H 2 N H C l C l - H ( R ) ( R ) ( Z )

Chemical identity

Catalog name
Cefepime Dihydrochloride
Common name
Cefepime Dihydrochloride
Chemical name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride
CAS
107648-80-6
SMILES
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1.Cl.[Cl-]
InChI
InChI=1S/C19H24N6O5S2.2ClH/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H/b23-12-;;/t13-,17-;;/m1../s1
InChIKey
XQQAUWFZBOTKFQ-MHRNPJSASA-N

Record ID: A49c1f2f31d26

Computed properties

C19H26Cl2N6O5S2 Molecular formula
553.494 g/molMolecular weight
552.0783 DaMonoisotopic exact mass
147.21 ŲTopological polar surface area
-2.5194 Calculated LogP (Wildman–Crippen)
127.0243 cm³/molMolar refractivity (Wildman–Crippen)
9 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. The SMILES contains 3 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl 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 weight553.49489.39
Calculated LogP (Wildman–Crippen)-2.51943.32
Topological polar surface area147.2188.74
Hydrogen-bond acceptors991.13
Hydrogen-bond donors381.39
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H26Cl2N6O5S2dimensionless
Molecular weight553.494g/mol
Monoisotopic exact mass552.0783Da
Topological polar surface area147.21Ų
Calculated LogP (Wildman–Crippen)-2.5194dimensionless
Molar refractivity (Wildman–Crippen)127.0243cm³/mol
Hydrogen-bond acceptors9count
Hydrogen-bond donors3count
Rotatable bonds (strict)7count
Heavy atoms34count
Heteroatoms15count
Rings4count
Aromatic rings1count
Aliphatic rings3count
Saturated rings2count
Aromatic heterocycles1count
Aliphatic heterocycles3count
Saturated heterocycles2count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5263fraction
Formal charge0e
Disconnected components3count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area216.7138Ų
Valence electrons188count
Radical electrons0count
Bertz complexity1,026.5754index
Balaban J0index

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 Cefepime Dihydrochloride

Qualification and safety assessment of Cefepime Dihydrochloride

Explore toxicological qualification of Cefepime Dihydrochloride and ICH M7 mutagenic impurity assessment of Cefepime Dihydrochloride for evaluation of this impurity in its pharmaceutical context.

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

Discuss an assessment for Cefepime Dihydrochloride

Explore Altox services and software through the Altox Pharma-Hub.