ContaminantDB: Difloxacin hydrochloride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:49:40 UTC

Update Date

2016-11-09 01:15:56 UTC

Accession Number

CHEM019113

Identification

Common Name

Difloxacin hydrochloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate hydrochloride	Generator
ABBOTT-56619Difloxacin HCL	ChEMBL
1-FFMPOC	MeSH
Difloxacin	MeSH
6-fluoro-1-(4-Fluorophenyl)-7-(4-methyl-1-piperazinyl)-1,4-dihydro-4-quinolone-3-carboxylic acid	MeSH
1-(4-Fluorophenyl)-6-fluoro-7-(4-methyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid	MeSH
Dicural	MeSH

Chemical Formula

C₂₁H₂₀ClF₂N₃O₃

Average Molecular Mass

435.860 g/mol

Monoisotopic Mass

435.116 g/mol

CAS Registry Number

91296-86-5

IUPAC Name

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

Traditional Name

difloxacin hydrochloride

SMILES

Cl.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.ClH/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);1H

InChI Key

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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-5fd99f7b0b1e70ddd560	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000900000-5fd99f7b0b1e70ddd560	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000900000-5fd99f7b0b1e70ddd560	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-7e8b660cf539a8e4701d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000900000-7e8b660cf539a8e4701d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0000900000-7e8b660cf539a8e4701d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT001675

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

56205

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Difloxacin hydrochloride (CHEM019113)

Structure for CHEM019113: Difloxacin hydrochloride