Enrofloxacin (CED0002541)

Record Information

Version

1.0

Creation Date

2016-05-22 05:15:27 UTC

Update Date

2026-08-20 03:20:02 UTC

Accession Number

CHEM018441

Identification

Common Name

Enrofloxacin

Class

Small Molecule

Description

Enrofloxacin is an organic compound with the formula C19H22FN3O3 and an average molecular weight of 359.39 g/mol. Enrofloxacin belongs to the quinoline carboxylic acids, a subclass of quinolines and derivatives within the organic compounds. This organoheterocyclic compound is used as an antibiotic and is found in or released from drinking water, water supply, and healthcare, pharmaceuticals & veterinary products. Recorded exposure routes for this substance include oral and inhalation.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Baytril	ChEBI
ERFX	Kegg
1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid, 9ci	HMDB
Bay VP 2674	HMDB
CFPQ	HMDB
Endrofloxicin	HMDB
Enrofloxacine	HMDB
Enrofloxacino	HMDB
Enrofloxacinum	HMDB
Enroxil	HMDB
N-Ethylciprofloxacin	HMDB
Bay-VP-2674	HMDB

Chemical Formula

C₁₉H₂₂FN₃O₃

Average Molecular Mass

359.395 g/mol

Monoisotopic Mass

359.165 g/mol

CAS Registry Number

93106-60-6

IUPAC Name

1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

baytril

SMILES

CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

InChI Identifier

InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:35720 )
N-arylpiperazine (CHEBI:35720 )
cyclopropanes (CHEBI:35720 )
N-alkylpiperazine (CHEBI:35720 )
quinolone (CHEBI:35720 )
quinolinemonocarboxylic acid (CHEBI:35720 )

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	0.61 g/L	ALOGPS
logP	0.58	ALOGPS
logP	1.15	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	5.69	ChemAxon
pKa (Strongest Basic)	6.68	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	4	ChemAxon
Refractivity	97.98 m³·mol⁻¹	ChemAxon
Polarizability	37.53 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	splash10-0fyo-3039000000-59b648670bc1f1afc988	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-014i-5007900000-0b5cc8ff0efe2333a5f8	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0089-0910000000-4fa87f5d615526253c23	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0911000000-9ce11eb4989b09ec8c84	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fr2-2693000000-3679c40c5dc700dbf56e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0019000000-e7a949a1162db1f03652	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-08fr-0096000000-feb7821fd491a2011266	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0cdr-0290000000-0c9063320cd19d05594c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0009000000-0ceccd896185c92779f2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-02t9-0009000000-7c4f963eafeedb87df04	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01ot-2097000000-387e4f1c103c53c8ecc9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ula-2290000000-89a0cbe2960439c00dc5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0uki-4890000000-a3285b7b0c6fedababb2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0uki-2940000000-22b987c1b1a6c35f6cfb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ka2-1900000000-253c46c9c07205bffb6f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-057i-3900000000-3d251200ff423bd15d97	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a6r-8900000000-4692d2e949c698cfe6a2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0090000000-4993689e3911744859f5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udr-2490000000-1289668cde8adf202d13	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0009000000-bb587a05511f39f01449	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0009000000-34f80939d0727bed0ca0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-08fr-0139000000-a48011f21becc5da55a9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0089-0910000000-4fa87f5d615526253c23	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03xr-0149000000-977dbdede4137a9e8b1a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0911000000-9ce11eb4989b09ec8c84	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fr2-2693000000-3679c40c5dc700dbf56e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0cdr-0290000000-0c9063320cd19d05594c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03xr-0039000000-ee0ef718d33655a96400	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0009000000-1d40b31fb176c70bc971	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-08fr-0096000000-feb7821fd491a2011266	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0cdr-0290000000-d9e70338c82f2c505223	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0019000000-83d7b43dc320a131ded9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-02t9-0009000000-82cd2b0067eee29ec298	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kf-0029000000-176e988862833a4e8212	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0cdr-0290000000-6ddd61d305925ff64c07	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0009000000-c340d10204d5b351e82e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01ot-2098000000-f4f59de88bbe7fcdf5f6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0009000000-090cbc6a9e16824b71c0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-08fr-0096000000-532602042e75885bcef9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ula-3290000000-d307e75085b8a63ca80b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-08fr-0096000000-f9d18d2bd22160aa893f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0090000000-4993689e3911744859f5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0uki-4890000000-33499c704a2da2fe3289	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0009000000-bb587a05511f39f01449	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0009000000-34f80939d0727bed0ca0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-398409151b5424b8f1f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-4029000000-1c66a6a32ad70a114cf5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9030000000-08910ee7cc238036b863	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fr-0009000000-82765856b0d615cad425	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0179000000-f208ae885a779eee2c64	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w2i-2190000000-c85c2f6bc3548f8bce76	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-0019000000-f91a7c35b2d588c3ed02	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052u-0089000000-7c6e437b769c270bde1b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03y0-0095000000-f22ad65acbcbce8d7038	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-eb6c80e8b1d8eb060c07	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0009000000-511fe2e7899a5da28aca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0cl9-4098000000-debcc90ebec853f13721	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
2340.0	Log mg/kg	[1300:4200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	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	Isocitrate lyase	P9WKK7	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	0.233548
Click to view 3D structure	DNA topoisomerase 4 subunit A	P0C1U9	Staphylococcus aureus	Predicted (SEA)	0.233548
Click to view 3D structure	Glycoprotein G	Q9IH62	Henipavirus nipahense	Predicted (SEA)	0.389246
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	33.0859
Click to view 3D structure	DNA gyrase subunit A	P9WG47	Mycobacterium tuberculosis	Predicted (SEA)	1.01204
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	511.236
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	504.852
Click to view 3D structure	Serine/threonine-protein kinase D3	O94806	Humans	Predicted (SEA)	459.077
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	498.702
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	254.1
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	361.687
Click to view 3D structure	Histamine H3 receptor	Q9QYN8	Rattus norvegicus	Predicted (SEA)	71.9327
Click to view 3D structure	DNA gyrase subunit A	P0AES4	Escherichia coli (strain K12)	Predicted (SEA)	3.58106
Click to view 3D structure	Bromodomain-containing protein 4	O60885	Humans	Predicted (SEA)	205.211
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	1383.54
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	1857.87
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	1103.12
Click to view 3D structure	RAC-gamma serine/threonine-protein kinase	Q9Y243	Humans	Predicted (SEA)	997.249
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	1370.07
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	1044.04
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	1517.51
Click to view 3D structure	Ribosomal protein S6 kinase beta-1	P23443	Humans	Predicted (SEA)	1060.85
Click to view 3D structure	Protein kinase C gamma type	P05129	Humans	Predicted (SEA)	891.374
Click to view 3D structure	MAP kinase-activated protein kinase 3	Q16644	Humans	Predicted (SEA)	872.145
Click to view 3D structure	Vascular endothelial growth factor receptor 3	P35916	Humans	Predicted (SEA)	1167.66