Nadifloxacin (CED0012457)

Record Information

Version

1.0

Creation Date

2016-05-22 05:45:59 UTC

Update Date

2026-08-20 03:04:40 UTC

Accession Number

CHEM019028

Identification

Common Name

Nadifloxacin

Class

Small Molecule

Description

Nadifloxacin is an organic compound with the chemical formula C19H21FN2O4 and an average molecular weight of 360.38 g/mol. Nadifloxacin belongs to the quinoline carboxylic acids, a subclass of quinolines and derivatives within the organic compounds. It is further categorized as an organoheterocyclic compound. The substance is found in or released from six recorded sources. These include healthcare, pharmaceuticals and veterinary products, specifically antibiotics, as well as food, food processing and cookware for the purpose of food preservation. Additionally, it is associated with household cleaning and consumer products, specifically tobacco smoke filters, and electrical and electronic equipment, including electrodes, hybrid capacitors, and electrically stimulated smoking devices. Recorded exposure routes for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acuatim	ChEBI
NDFX	ChEBI
OPC-7251	ChEBI
R-NDFX	MeSH
S-NDFX	MeSH
9-fluoro-6,7-dihydro-8-(4-Hydroxy-1-piperidyl)-5-methyl-1-oxo-1H,5H-benzo(i,J)quinolizine-2-carboxylic acid	MeSH

Chemical Formula

C₁₉H₂₁FN₂O₄

Average Molecular Mass

360.385 g/mol

Monoisotopic Mass

360.149 g/mol

CAS Registry Number

124858-35-1

IUPAC Name

7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

Traditional Name

nadifloxacin

SMILES

CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCC(O)CC1

InChI Identifier

InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)

InChI Key

JYJTVFIEFKZWCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-3-carboxylic acid
Fluoroquinolone
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Pyridine
Aryl fluoride
Piperidine
Aryl halide
Heteroaromatic compound
Vinylogous amide
Tertiary amine
Secondary alcohol
Amino acid
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinolone antibiotic (CHEBI:31889 )
hydroxypiperidine (CHEBI:31889 )
pyridoquinoline (CHEBI:31889 )
heteroarylpiperidine (CHEBI:31889 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.63 g/L	ALOGPS
logP	0.87	ALOGPS
logP	1.84	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.13	ChemAxon
pKa (Strongest Basic)	0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.08 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.03 m³·mol⁻¹	ChemAxon
Polarizability	36.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
LC-MS/MS	LC-MS/MS Spectrum	splash10-03dl-0019000000-5a82af9804b7e75eddaa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-0009000000-41d3b9536b54f2eddd45	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01r7-0039000000-64dabbbcb2ad031abcef	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0292-0093000000-5e815cff9b65a9cc5461	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-066s-0029000000-623993c4ddf35193b0ef	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-0095000000-fa77dbd849c069d64ff3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0hga-1191000000-841cf93350f9367db1a6	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2118.0	Log mg/kg	[1200:3800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	DNA topoisomerase 4 subunit A	P0C1U9	Staphylococcus aureus	Predicted (SEA)	0.700643
Click to view 3D structure	DNA gyrase subunit A	P9WG47	Mycobacterium tuberculosis	Predicted (SEA)	0.389246
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	242.345
Click to view 3D structure	Serine/threonine-protein kinase D3	O94806	Humans	Predicted (SEA)	222.104
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	234.715
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	48.8115
Click to view 3D structure	Isocitrate lyase	P9WKK7	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	1.32344
Click to view 3D structure	Serine/threonine-protein kinase pim-3	Q86V86	Humans	Predicted (SEA)	419.529
Click to view 3D structure	MAP kinase-activated protein kinase 3	Q16644	Humans	Predicted (SEA)	389.246
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	786.666
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	899.548
Click to view 3D structure	Ribosomal protein S6 kinase beta-1	P23443	Humans	Predicted (SEA)	604.888
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	698.23
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	841.861
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	1201.21
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	740.268
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	788.223
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	884.211
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	788.223
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	606.835
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	719.95
Click to view 3D structure	Serine/threonine-protein kinase D2	Q9BZL6	Humans	Predicted (SEA)	602.319
Click to view 3D structure	Mitogen-activated protein kinase 13	O15264	Humans	Predicted (SEA)	556.388
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	654.167
Click to view 3D structure	Casein kinase I isoform delta	P48730	Humans	Predicted (SEA)	620.147