Ceftiolene (CED0039054)

Record Information

Version

1.0

Creation Date

2026-03-31 20:34:46 UTC

Update Date

2026-05-14 20:17:48 UTC

SynCED ID

CED0039054

Secondary Accession Numbers

CHEM057778

Identification

Common Name

Ceftiolene

Class

Small Molecule

Description

Ceftiolene belongs to the beta lactams, a subclass of lactams within the organic compounds. This organoheterocyclic compound has the formula C20H18N8O8S3. With an average molecular weight of 594.59 g/mol, Ceftiolene is a heavy molecule. It is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, where it is used as an antibiotic. Recorded exposure routes for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈N₈O₈S₃

Average Molecular Mass

594.590 g/mol

Monoisotopic Mass

594.041 g/mol

CAS Registry Number

77360-52-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[H][C@]12SCC(\C=C\SC3=NNC(=O)C(=O)N3CC=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

InChI Identifier

InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1

InChI Key

WJXAHFZIHLTPFR-JLRJEBFFSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6209.0 Log mg/kg [3500:11000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Solute carrier family 22 member 6	Q4U2R8	Humans	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.568 Statistical Significance 1.00e-04 Supporting Reference Compounds 26 E-value 0.778492
Click to view 3D structure	Organic anion transporter 3	Q8TCC7	Humans	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.568 Statistical Significance 1.30e-04 Supporting Reference Compounds 20 E-value 1.01204
Click to view 3D structure	Solute carrier family 22 member 11	Q9NSA0	Humans	Predicted (SEA)	Prediction Confidence Score 0.39 Applicability Domain 0.568 Statistical Significance 4.00e-05 Supporting Reference Compounds 9 E-value 0.311397
Click to view 3D structure	Beta-lactamase	B2ZTR6	Acinetobacter baumannii	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.568 Statistical Significance 2.00e-05 Supporting Reference Compounds 3 E-value 0.155698
Click to view 3D structure	ADC-11	D6NSM8	Acinetobacter baumannii	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.568 Statistical Significance 2.00e-05 Supporting Reference Compounds 3 E-value 0.155698
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.568 Statistical Significance 0.0053 Supporting Reference Compounds 425 E-value 41.3379
Click to view 3D structure	AmpC	Q83TT7	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.35 Statistical Significance 4.00e-05 Supporting Reference Compounds 2 E-value 0.311397
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.574 Statistical Significance 0.001 Supporting Reference Compounds 112 E-value 7.94062
Click to view 3D structure	Peptidoglycan D,D-transpeptidase FtsI	Q51504	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.312 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Penicillin-binding protein 1A	Q07806	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.35 Statistical Significance 4.00e-05 Supporting Reference Compounds 2 E-value 0.311397
Click to view 3D structure	Speckle-type POZ protein	O43791	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	SHV-5 extended spectrum beta-lactamase	Q6REX6	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.287 Low confidence Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.568 Statistical Significance 0.0735 Supporting Reference Compounds 400 E-value 572.036
Click to view 3D structure	26S proteasome non-ATPase regulatory subunit 14	O00487	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.568 Statistical Significance 0.0026 Supporting Reference Compounds 39 E-value 19.9294
Click to view 3D structure	Beta-lactamase ACC-4	A4ZYU9	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.35 Statistical Significance 1.30e-04 Supporting Reference Compounds 2 E-value 1.01204
Click to view 3D structure	Small ubiquitin-related modifier 1	P63165	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.574 Statistical Significance 0.0848 Supporting Reference Compounds 95 E-value 659.928
Click to view 3D structure	Probable nicotinate-nucleotide adenylyltransferase	P65502	Staphylococcus aureus (strain N315)	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.568 Statistical Significance 0.0504 Supporting Reference Compounds 51 E-value 392.127
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.299 Low confidence Statistical Significance 0.1378 Supporting Reference Compounds 128 E-value 1073.0
Click to view 3D structure	D-amino-acid oxidase	P14920	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.544 Statistical Significance 0.0172 Supporting Reference Compounds 32 E-value 133.901
Click to view 3D structure	Excitatory amino acid transporter 2	P43004	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.544 Statistical Significance 0.0416 Supporting Reference Compounds 15 E-value 323.931
Click to view 3D structure	Efflux transporter	Q3S5C3	Salmonella newport	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.35 Statistical Significance 1.80e-04 Supporting Reference Compounds 3 E-value 1.40129
Click to view 3D structure	Class C beta-lactamase CMY-36	Q48435	Klebsiella pneumoniae	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.35 Statistical Significance 1.80e-04 Supporting Reference Compounds 3 E-value 1.40129
Click to view 3D structure	PER-2 beta-lactamase	A2RP81	Citrobacter freundii	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.35 Statistical Significance 2.10e-04 Supporting Reference Compounds 6 E-value 1.63483
Click to view 3D structure	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	P19174	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.574 Statistical Significance 0.0037 Supporting Reference Compounds 12 E-value 29.1156
Click to view 3D structure	Alpha-synuclein	P37840	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.544 Statistical Significance 0.0466 Supporting Reference Compounds 38 E-value 362.933