1-ffmpoc, dicural, dicural, dicural, dicural, dicural, dicural, dicural, marbocyl, marbocyl (CED0015125)

Record Information

Version

1.0

Creation Date

2016-06-03 10:01:01 UTC

Update Date

2026-08-21 18:14:47 UTC

Accession Number

CHEM042607

Identification

Common Name

1-ffmpoc, dicural, dicural, dicural, dicural, dicural, dicural, dicural, marbocyl, marbocyl

Class

Small Molecule

Description

1-ffmpoc, dicural, dicural, dicural, dicural, dicural, dicural, dicural, marbocyl, marbocyl belongs to the phenylquinolines, a subclass of quinolines and derivatives within the organic compounds. This organoheterocyclic compound has the chemical formula C21H19F2N3O3 and an average molecular weight of 399.40 g/mol. It is found in or released from two recorded sources: healthcare, pharmaceuticals & veterinary products (antibiotics) and drinking water & water supply (drinking water). Recorded exposure routes for this substance include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Fluoro-1-(4-fluorophenyl)-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid	ChEBI
Difloxacine	ChEBI
Difloxacino	ChEBI
Difloxacinum	ChEBI
Marbocyl	Kegg
6-Fluoro-1-(4-fluorophenyl)-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylate	Generator
6-fluoro-1-(4-Fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate	Generator
1-(4-Fluorophenyl)-6-fluoro-7-(4-methyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid	MeSH
1-FFMPOC	MeSH
6-fluoro-1-(4-Fluorophenyl)-7-(4-methyl-1-piperazinyl)-1,4-dihydro-4-quinolone-3-carboxylic acid	MeSH
Dicural	MeSH
Difloxacin	MeSH
Difloxacin hydrochloride	MeSH
6-Fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate	Generator

Chemical Formula

C₂₁H₁₉F₂N₃O₃

Average Molecular Mass

399.398 g/mol

Monoisotopic Mass

399.139 g/mol

CAS Registry Number

98106-17-3

IUPAC Name

6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

difloxacin

SMILES

CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)

InChI Key

NOCJXYPHIIZEHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
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-alkylpiperazine
N-methylpiperazine
Fluorobenzene
Halobenzene
Benzenoid
1,4-diazinane
Pyridine
Monocyclic benzene moiety
Piperazine
Aryl halide
Aryl fluoride
Vinylogous amide
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinolines (CHEBI:4537 )

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	0.13 g/L	ALOGPS
logP	1.16	ALOGPS
logP	2.36	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.64	ChemAxon
pKa (Strongest Basic)	6.45	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.09 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.19 m³·mol⁻¹	ChemAxon
Polarizability	39.25 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	splash10-001i-1109000000-4084e7c31eb67f3439ec	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	splash10-0udi-0013900000-2f0533cdd6722829bba3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0001900000-39559042c9c17f22b056	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0003900000-eeb11a494a85c69cc39d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0037900000-24e9d598116abf61643a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0zfs-0196200000-7e5e7b2e464e8cee97c2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0000900000-eb816b59e49880b716fa	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0000900000-45746cb99dbc2c1e8a5a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pc0-0019500000-7c3ad675ae6a4c089ac6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0f6t-1097400000-e4426c10a3fca116fd72	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-052b-1192000000-dcd995c8456a1135ae84	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a6r-2390000000-790df0725e0d72ae05b4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-2590000000-91ae82904bc16c72ce22	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-056r-3970000000-3d9a266fce5e4c244a56	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a7i-4930000000-6b3e52ca9dd7c42c65ee	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a7i-7910000000-6721a1b8ea16086eaca1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0003900000-2cc743130900cdcdc5b7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udj-0195200000-99f22c3d80f92e6da3c7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0037900000-159d48d5600891305d89	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0zfs-0196200000-7e5e7b2e464e8cee97c2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0f6t-1097500000-c77eec561fe2324d030c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pc0-0019500000-f7c3daf44c3ba2e8f0b4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0000900000-45746cb99dbc2c1e8a5a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0036900000-a8e02257ae4e3d383a20	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-052b-2192000000-c3871bc5b435d03aa936	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a6r-2390000000-97a0ad9ba1a22331d8f3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udj-0195200000-ef971a84f3d37732ed6e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0003900000-8d786181a6ca40356f1b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0001900000-3725fd9d06acfae199d7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0000900000-490d279f61428bb98273	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0013900000-15d7fa7f6183dcb87ab8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0007900000-aeeac85c600b5be79fb2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-0009200000-55c2bd2315007114b500	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00bl-3009000000-485b217a859c234897e4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udj-0009000000-d51f4dbfe0421c284d5e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0009000000-d7b3b83b358cb63fc3cf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0560-1159000000-ab81843d5824010ef69f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-0006900000-6f2bb110f8445bd6a990	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0009000000-57c95716470cd91bc43a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w29-1009000000-793e969db7094bec3a63	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-0009000000-aa472ed40685c96edafa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0009000000-517a9142ff87ebeeedf9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f8a-1139000000-7d412b6712643c049dab	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
2396.0	Log mg/kg	[1300:4300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
115	Drinking water	Drinking water & water supply	Not Available
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	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
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	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	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	537.705
Click to view 3D structure	Alpha-1D adrenergic receptor	P23944	Rattus norvegicus	Predicted (SEA)	65.8604
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	532.878
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	431.985
Click to view 3D structure	Alpha-1B adrenergic receptor	P18841	Mesocricetus auratus	Predicted (SEA)	6.30579
Click to view 3D structure	Macrophage colony-stimulating factor 1 receptor	P07333	Humans	Predicted (SEA)	816.171
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	291.0
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	861.09
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	1237.34
Click to view 3D structure	STE20-like serine/threonine-protein kinase	Q9H2G2	Humans	Predicted (SEA)	615.242
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	1203.08
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	920.567
Click to view 3D structure	Isocitrate lyase	P9WKK7	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	0.389246
Click to view 3D structure	DNA topoisomerase 4 subunit A	P0C1U9	Staphylococcus aureus	Predicted (SEA)	1.24559
Click to view 3D structure	Glycoprotein G	Q9IH62	Henipavirus nipahense	Predicted (SEA)	0.467095
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	490.294
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	49.3564
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	347.83
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	165.975
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	401.702
Click to view 3D structure	Bromodomain-containing protein 4	O60885	Humans	Predicted (SEA)	104.707
Click to view 3D structure	Alpha-1A adrenergic receptor	P18130	Bos taurus	Predicted (SEA)	47.6437
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	166.831
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	451.993
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	369.55