Marbofloxacin (CED0006310)

Record Information

Version

1.0

Creation Date

2016-05-22 05:49:45 UTC

Update Date

2026-08-19 20:13:34 UTC

SynCED ID

CED0006310

Secondary Accession Numbers

CHEM019114

Identification

Common Name

Marbofloxacin

Class

Small Molecule

Description

Marbofloxacin is an organic compound with the formula C17H19FN4O4 and an average molecular weight of 362.36 g/mol. Marbofloxacin belongs to the quinoline carboxylic acids, a subclass of quinolines and derivatives within the organic compounds. This substance is identified as being found in or released from four recorded sources: drinking water and water supply, antibiotics within healthcare, pharmaceuticals and veterinary products, electrically stimulated smoking devices under electrical and electronic equipment, and non-electric simulated smoking devices among household cleaning and consumer products. Recorded exposure routes for the compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Marbocyl	Kegg
Marbocyl FD	MeSH
Selecta brand OF marbofloxacin	MeSH
Vetoquinol brand OF marbofloxacin	MeSH
7-Fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylate	Generator

Chemical Formula

C₁₇H₁₉FN₄O₄

Average Molecular Mass

362.361 g/mol

Monoisotopic Mass

362.139 g/mol

CAS Registry Number

115550-35-1

IUPAC Name

7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

Traditional Name

marbofloxacin

SMILES

CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3N(C)COC1=C23)C(O)=O

InChI Identifier

InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)

InChI Key

BPFYOAJNDMUVBL-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
N-arylpiperazine
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Tertiary aliphatic/aromatic amine
Dialkylarylamine
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Aryl halide
Aryl fluoride
Piperazine
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Amino acid
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Carboxylic acid
Oxacycle
Amine
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.6 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	-0.045	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	5.38	ChemAxon
pKa (Strongest Basic)	6.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.56 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.02 m³·mol⁻¹	ChemAxon
Polarizability	35.92 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
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-05mn-2019000000-2d0a9847775e351b6b4f	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0229-3049000000-014725600c65e721b0c4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0009000000-3cc733f0d48f0efab4a0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-9004000000-7a6c1591747b31e05842	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-9010000000-88c53df7784f418e4946	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-9110000000-1928ad3796067a4d5980	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-9410000000-7d5850dc02949a2ec321	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-9800000000-53b4c277a884f24dce27	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05fr-7900000000-ce3aee917b31d0ea3a12	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05di-9500000000-a4720551cd6269bf3188	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-056r-9200000000-6c8fabe0456090287dfa	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0129000000-2a6e9ed702ca173c3dfb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-9000000000-2fcaac8f3d7309324269	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-9300000000-8e0e5eab7a73449f2b19	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0009000000-208f186c6634df91d38c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0229-3049000000-014725600c65e721b0c4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-9010000000-3ee0941568bc3713522b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-9004000000-355b84da0c731ca11855	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-0009000000-6387db96f4176e8ad0f2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0292-0019000000-807a2e0f1e3d38a077a8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fxx-5059000000-ad40f65c36ca32f8abf3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02t9-1009000000-1ad6082330446453756c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0094000000-0dbdbadf7981c3dbef7d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0092000000-c78facaa60beb5db3f92	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-36406f4194d14ebc5af8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0009000000-2b68df2c70f27d5aff12	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-102a-0069000000-3369250b09956c3d0f57	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-faf72a9586d728da8012	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02ta-0039000000-5519b75bae90840114fc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fs-0093000000-d3c9907bbd04ca530d9d	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1260.0 Log mg/kg [710:2200]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	Not Available
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	Not Available
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	Not Available
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	Not Available
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathwaysPathway Source: PathBank

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	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.656 Statistical Significance 0.0058 Supporting Reference Compounds 425 E-value 44.919
Click to view 3D structure	DNA topoisomerase 4 subunit A	P0C1U9	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.382 Statistical Significance 2.90e-04 Supporting Reference Compounds 9 E-value 2.25763
Click to view 3D structure	Isocitrate lyase	P9WKK7	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.329 Statistical Significance 1.50e-04 Supporting Reference Compounds 1 E-value 1.16774
Click to view 3D structure	DNA gyrase subunit A	P9WG47	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.382 Statistical Significance 1.60e-04 Supporting Reference Compounds 3 E-value 1.24559
Click to view 3D structure	DNA polymerase I, thermostable	P19821	Thermus aquaticus	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.39 Statistical Significance 3.00e-05 Supporting Reference Compounds 3 E-value 0.233548
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.382 Statistical Significance 0.1516 Supporting Reference Compounds 727 E-value 1179.88
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.382 Statistical Significance 0.151 Supporting Reference Compounds 742 E-value 1175.52
Click to view 3D structure	Serine/threonine-protein kinase D3	O94806	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.382 Statistical Significance 0.168 Supporting Reference Compounds 628 E-value 1307.71
Click to view 3D structure	Replicase polyprotein 1ab	K9N7C7	Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012)	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.656 Statistical Significance 0.002 Supporting Reference Compounds 48 E-value 15.7255
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.304 Statistical Significance 0.3833 Supporting Reference Compounds 967 E-value 2984.04
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.304 Statistical Significance 0.3749 Supporting Reference Compounds 906 E-value 2918.41
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.304 Statistical Significance 0.4456 Supporting Reference Compounds 1157 E-value 3469.27
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 3	O43781	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.304 Statistical Significance 0.2442 Supporting Reference Compounds 412 E-value 1900.77
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.304 Statistical Significance 0.4227 Supporting Reference Compounds 1017 E-value 3290.53
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.338 Statistical Significance 0.6222 Supporting Reference Compounds 1538 E-value 4843.62
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.304 Statistical Significance 0.51 Supporting Reference Compounds 1660 E-value 3970.08
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.304 Statistical Significance 0.3752 Supporting Reference Compounds 733 E-value 2920.67
Click to view 3D structure	Casein kinase II subunit alpha	P68400	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.304 Statistical Significance 0.3334 Supporting Reference Compounds 593 E-value 2595.88
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.304 Statistical Significance 0.3519 Supporting Reference Compounds 681 E-value 2739.9
Click to view 3D structure	Ribosomal protein S6 kinase beta-1	P23443	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.304 Statistical Significance 0.3564 Supporting Reference Compounds 590 E-value 2774.39
Click to view 3D structure	STE20-like serine/threonine-protein kinase	Q9H2G2	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.304 Statistical Significance 0.3308 Supporting Reference Compounds 515 E-value 2575.49
Click to view 3D structure	DNA topoisomerase 2-alpha	P11388	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.416 Statistical Significance 0.0023 Supporting Reference Compounds 27 E-value 17.9832
Click to view 3D structure	Serine/threonine-protein kinase pim-3	Q86V86	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.304 Statistical Significance 0.3374 Supporting Reference Compounds 497 E-value 2626.71
Click to view 3D structure	MAP kinase-activated protein kinase 3	Q16644	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.304 Statistical Significance 0.3349 Supporting Reference Compounds 503 E-value 2607.56
Click to view 3D structure	Protein kinase C gamma type	P05129	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.304 Statistical Significance 0.3456 Supporting Reference Compounds 552 E-value 2690.24