ContaminantDB: Tosufloxacin toluenesulfonic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:21:53 UTC

Update Date

2016-11-09 01:16:02 UTC

Accession Number

CHEM019644

Identification

Common Name

Tosufloxacin toluenesulfonic acid

Class

Small Molecule

Description

A racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-Tosufloxacin tosylate	ChEBI
(RS)-Tosufloxacin tosylate	ChEBI
a 61827	ChEBI
a-61827	ChEBI
rac-Tosufloxacin tosylate	ChEBI
Racemic tosufloxacin tosylate	ChEBI
Tosufloxacin monotosylate	ChEBI
Tosufloxacin tosilate	ChEBI
(+-)-Tosufloxacin tosylic acid	Generator
(RS)-Tosufloxacin tosylic acid	Generator
rac-Tosufloxacin tosylic acid	Generator
Racemic tosufloxacin tosylic acid	Generator
Tosufloxacin monotosylic acid	Generator
Tosufloxacin tosilic acid	Generator
Tosufloxacin tosylic acid	Generator
7-(3-Aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate;4-methylbenzenesulfonate	Generator
7-(3-Aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate;4-methylbenzenesulphonate	Generator
7-(3-Aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulphonic acid	Generator
Tosufloxacin citric anhydride	MeSH
Tosufloxacin, 4-toluene sulfonate	MeSH
Tosufloxacin	MeSH
7-(3-Aminopyrrolin-1-yl)-1-(2,4-diflurophenyl)-1.4-dihydro-6-fluoro-4-oxo-1,8-napthyridine-3-carboxylic acid	MeSH
7-(3-amino-1-Pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid	MeSH

Chemical Formula

C₂₆H₂₃F₃N₄O₆S

Average Molecular Mass

576.550 g/mol

Monoisotopic Mass

576.129 g/mol

CAS Registry Number

115964-29-9

IUPAC Name

4-methylbenzene-1-sulfonic acid; 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

Traditional Name

toluenesulfonic acid; tosufloxacin

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.NC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O

InChI Identifier

InChI=1S/C19H15F3N4O3.C7H8O3S/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10)

InChI Key

CSSQVOKOWWIUCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridine carboxylic acids and derivatives

Alternative Parents

Substituents

Naphthyridine carboxylic acid
Fluoroquinolone
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dialkylarylamine
Aminopyridine
Fluorobenzene
Halobenzene
Imidolactam
Benzenoid
Pyridine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Vinylogous amide
Pyrrolidine
Heteroaromatic compound
Amino acid
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Primary aliphatic amine
Amine
Organic nitrogen compound
Organic oxygen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Primary amine
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

racemate (CHEBI:77605 )

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	0.076 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.47	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.41	ChemAxon
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.35 m³·mol⁻¹	ChemAxon
Polarizability	37.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-004i-0000090000-0663f51e53abe9b1e6e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000090000-0663f51e53abe9b1e6e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000090000-0663f51e53abe9b1e6e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000090000-f4cf5f8dfb8e6ea2ac21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000090000-f4cf5f8dfb8e6ea2ac21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000090000-f4cf5f8dfb8e6ea2ac21	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

Not Available

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

77605

PubChem Compound ID

93858

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

Tosufloxacin toluenesulfonic acid (CHEM019644)

Structure for CHEM019644: Tosufloxacin toluenesulfonic acid