ContaminantDB: Pefloxacin

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:20:44 UTC

Update Date

2016-11-09 01:17:25 UTC

Accession Number

CHEM022118

Identification

Common Name

Pefloxacin

Class

Small Molecule

Description

A synthetic broad-spectrum fluoroquinolone antibacterial agent active against most gram-negative and gram-positive bacteria.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Labocton	ChEBI
Pefloxacine	ChEBI
Pefloxacino	ChEBI
Pefloxacinum	ChEBI
Perfloxacin	ChEBI
PFLX	ChEBI
2589 R.B.	HMDB
Dihydrate, pefloxacin mesylate	HMDB
Mesylate dihydrate, pefloxacin	HMDB
Mesylate, pefloxacin	HMDB
Pefloxacin, silver	HMDB
R.B., 2589	HMDB
Silver pefloxacin	HMDB
Abactal	HMDB
Peflacine	HMDB
Pefloxacin mesylate dihydrate	HMDB
Pefloxacin mesylate	HMDB

Chemical Formula

C₁₇H₂₀FN₃O₃

Average Molecular Mass

333.357 g/mol

Monoisotopic Mass

333.149 g/mol

CAS Registry Number

70458-92-3

IUPAC Name

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

Traditional Name

pefloxacin

SMILES

CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1

InChI Identifier

InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

N-arylpiperazine (CHEBI:50199 )
N-alkylpiperazine (CHEBI:50199 )
quinolone antibiotic (CHEBI:50199 )
fluoroquinolone antibiotic (CHEBI:50199 )
quinolone (CHEBI:50199 )

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	1.23 g/L	ALOGPS
logP	0.2	ALOGPS
logP	0.88	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	5.66	ChemAxon
pKa (Strongest Basic)	6.47	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	90.77 m³·mol⁻¹	ChemAxon
Polarizability	34.42 Å³	ChemAxon
Number of Rings	3	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-2097000000-370bf9179a4cf52fec75	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-006x-3029000000-4dd5ce82a9202f9b5560	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-014i-0910000000-593baa616326abe5f576	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-001i-0198000000-230c93f5eaf4301ff8c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-014i-0910000000-593baa616326abe5f576	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-014i-0059000000-1866d360f2e81f4ba9c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0019000000-25fe5a0dc40207dfef6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00m0-1096000000-bc6a3c8df7f8e0b0b7e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-3190000000-796270374d7a22abcfd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-0096000000-70569962374bf90574ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1090000000-962550d8a22c796bf083	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06yd-2290000000-bd24e2048e0f6663993d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00m0-0095000000-5a58bbc5df0e4a799193	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0900-0090000000-c09507865afbb9b7d996	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0c00-0090000000-fafb6f2ecd67dea79db2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-6d1487a779cd72a057aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0039000000-69403be99674b7fc55a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-2091000000-246d3633a80de308b831	Spectrum