Orbifloxacin (CED0011370)

Record Information

Version

1.0

Creation Date

2016-05-22 05:34:01 UTC

Update Date

2026-08-20 02:49:01 UTC

SynCED ID

CED0011370

Secondary Accession Numbers

CHEM018825

Identification

Common Name

Orbifloxacin

Class

Small Molecule

Description

Orbifloxacin is an organic compound with the chemical formula C19H20F3N3O3 and an average molecular weight of 395.38 g/mol. Orbifloxacin belongs to the quinoline carboxylic acids, a subclass of quinolines and derivatives within the organic compounds. The substance is found in or released from three recorded sources: household cleaning and consumer products in the form of non electric simulated smoking devices, electrical and electronic equipment specifically electrically stimulated smoking devices, and healthcare, pharmaceuticals and veterinary products used as antibiotics. Recorded exposure routes for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Orbax	Kegg
1-Cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate	Generator
Orbifloxacin	MeSH

Chemical Formula

C₁₉H₂₀F₃N₃O₃

Average Molecular Mass

395.382 g/mol

Monoisotopic Mass

395.146 g/mol

CAS Registry Number

113617-63-3

IUPAC Name

1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

orbifloxacin

SMILES

[H][C@]1(C)CN(C[C@@]([H])(C)N1)C1=C(F)C(F)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O

InChI Identifier

InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+

InChI Key

QIPQASLPWJVQMH-DTORHVGOSA-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
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Aryl fluoride
Pyridine
Aryl halide
Piperazine
1,4-diazinane
Vinylogous amide
Vinylogous halide
Heteroaromatic compound
Tertiary amine
Amino acid
Amino acid or derivatives
Azacycle
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Amine
Organohalogen compound
Organofluoride
Organonitrogen compound
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	0.025 g/L	ALOGPS
logP	0.36	ALOGPS
logP	0.25	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	5.49	ChemAxon
pKa (Strongest Basic)	8.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.88 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.21 m³·mol⁻¹	ChemAxon
Polarizability	37.69 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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0009000000-ebc19b57c5552dd8b145	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f96-6009000000-94d0a03f78042e9b8732	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000x-9073000000-26942e5c017d1207e31b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udl-0009000000-e93c701b6e7358479471	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-0109000000-4d09618a3bade65a8d4e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9128000000-5ef4caa348f2105190d6	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
8636.0 Log mg/kg [4900:15000]	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	Description	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	PubChem
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	PubChem
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	PubChem
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	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
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	PubChem
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	PubChem
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	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
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	PubChem
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	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs03424	Aquaculture Products	Marine, shipping & aquaculture	PMC7377552

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	DNA gyrase subunit A	P9WG47	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.507 Statistical Significance 5.00e-05 Supporting Reference Compounds 3 E-value 0.389246
Click to view 3D structure	DNA topoisomerase 4 subunit A	P0C1U9	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.393 Applicability Domain 0.507 Statistical Significance 1.00e-04 Supporting Reference Compounds 9 E-value 0.778492
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.507 Statistical Significance 0.0445 Supporting Reference Compounds 727 E-value 346.74
Click to view 3D structure	Serine/threonine-protein kinase D3	O94806	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.507 Statistical Significance 0.0406 Supporting Reference Compounds 628 E-value 315.756
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.507 Statistical Significance 0.0431 Supporting Reference Compounds 742 E-value 335.219
Click to view 3D structure	MAP kinase-activated protein kinase 3	Q16644	Humans	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.338 Statistical Significance 0.0501 Supporting Reference Compounds 503 E-value 390.336
Click to view 3D structure	Serine/threonine-protein kinase pim-3	Q86V86	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.338 Statistical Significance 0.0688 Supporting Reference Compounds 497 E-value 535.758
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.338 Statistical Significance 0.1226 Supporting Reference Compounds 1017 E-value 954.743
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.338 Statistical Significance 0.1128 Supporting Reference Compounds 906 E-value 877.984
Click to view 3D structure	Ribosomal protein S6 kinase beta-1	P23443	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.338 Statistical Significance 0.086 Supporting Reference Compounds 590 E-value 669.348
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.324 Statistical Significance 0.1907 Supporting Reference Compounds 1660 E-value 1484.82
Click to view 3D structure	Serine/threonine-protein kinase MARK2	Q7KZI7	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.324 Statistical Significance 0.0892 Supporting Reference Compounds 512 E-value 694.182
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.507 Statistical Significance 0.0317 Supporting Reference Compounds 425 E-value 246.782
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.324 Statistical Significance 0.1418 Supporting Reference Compounds 967 E-value 1103.98
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.324 Statistical Significance 0.125 Supporting Reference Compounds 754 E-value 972.96
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.324 Statistical Significance 0.1465 Supporting Reference Compounds 1029 E-value 1140.34
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.324 Statistical Significance 0.1313 Supporting Reference Compounds 834 E-value 1022.16
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.324 Statistical Significance 0.1024 Supporting Reference Compounds 681 E-value 797.098
Click to view 3D structure	Serine/threonine-protein kinase D2	Q9BZL6	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.324 Statistical Significance 0.1022 Supporting Reference Compounds 604 E-value 795.541
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.324 Statistical Significance 0.1116 Supporting Reference Compounds 705 E-value 868.953
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.324 Statistical Significance 0.1216 Supporting Reference Compounds 779 E-value 946.802
Click to view 3D structure	Serine/threonine-protein kinase MRCK alpha	Q5VT25	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.324 Statistical Significance 0.0961 Supporting Reference Compounds 572 E-value 747.975
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.324 Statistical Significance 0.1196 Supporting Reference Compounds 763 E-value 930.921
Click to view 3D structure	RAC-gamma serine/threonine-protein kinase	Q9Y243	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.324 Statistical Significance 0.101 Supporting Reference Compounds 620 E-value 786.511
Click to view 3D structure	Serine/threonine-protein kinase Nek2	P51955	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.324 Statistical Significance 0.1087 Supporting Reference Compounds 660 E-value 846.455