API & reference standards

Pefloxacin

Pefloxacin is listed in the API and reference-standard collection under CAS 70458-92-3. Its represented structure has formula C17H20FN3O3 and a calculated molecular weight of 333.36 g/mol.

2D chemical structure

Chemical identity

Catalog name: Pefloxacin
Common name: Pefloxacin
Chemical name: 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CAS: 70458-92-3
SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChI: InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)
InChIKey: FHFYDNQZQSQIAI-UHFFFAOYSA-N
Associated API: Pefloxacinium

Record ID: A02b80f427401

Computed properties

C17H20FN3O3 Molecular formula

333.363 g/molMolecular weight

333.1489 DaMonoisotopic exact mass

65.78 Å²Topological polar surface area

1.6105 Calculated LogP (Wildman–Crippen)

90.5093 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	333.363	54.05
Calculated LogP (Wildman–Crippen)	1.6105	35.46
Topological polar surface area	65.78	46.06
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	3	37.08

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C17H20FN3O3	dimensionless
Molecular weight	333.363	g/mol
Monoisotopic exact mass	333.1489	Da
Topological polar surface area	65.78	Å²
Calculated LogP (Wildman–Crippen)	1.6105	dimensionless
Molar refractivity (Wildman–Crippen)	90.5093	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	3	count
Heavy atoms	24	count
Heteroatoms	7	count
Rings	3	count
Aromatic rings	2	count
Aliphatic rings	1	count
Saturated rings	1	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	1	count
Saturated heterocycles	1	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.4118	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	138.2589	Å²
Valence electrons	128	count
Radical electrons	0	count
Bertz complexity	854.2601	index
Balaban J	2.1832	index

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 Pefloxacin

PDE, HBEL and impurity assessment for Pefloxacin

For a substance-specific assessment, request a PDE report for Pefloxacin or explore HBEL derivation for Pefloxacin. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Pefloxacin and qualification of impurities related to Pefloxacin.

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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