Cefditoren (CED0008804)

Record Information

Version

1.0

Creation Date

2026-03-31 20:32:24 UTC

Update Date

2026-08-20 02:31:04 UTC

Accession Number

CHEM057773

Identification

Common Name

Cefditoren

Class

Small Molecule

Description

Cefditoren is an organoheterocyclic compound with the chemical formula C19H18N6O5S3. Cefditoren belongs to the beta lactams, a subclass of lactams within the organic compounds. With an average molecular weight of 506.58 g/mol, Cefditoren is a heavy molecule. This compound is found in or released from four recorded sources, including electrical and electronic equipment such as antennas and video games, as well as pharmaceuticals and veterinary products, specifically antibiotics and beta-lactam antibacterials. Recorded exposure routes for Cefditoren include oral and inhalation. At the molecular level, it acts on two recorded protein targets, serving as an inhibitor of penicillin-binding protein 1A (pbpA) and penicillin-binding protein 2B (penA).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
CDTR-PI	HMDB
Cefditoren pivaloyloxymethyl ester	HMDB
Cefditoren pivoxil	HMDB
Cefditoren, sodium salt, (6R-(3(Z),6alpha,7beta(Z)))-isomer	HMDB

Chemical Formula

C₁₉H₁₈N₆O₅S₃

Average Molecular Mass

506.578 g/mol

Monoisotopic Mass

506.050 g/mol

CAS Registry Number

104145-95-1

IUPAC Name

(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

cefditoren

SMILES

[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

InChI Identifier

InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1

InChI Key

KMIPKYQIOVAHOP-YLGJWRNMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

Alternative Parents

Substituents

Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
2,4-disubstituted 1,3-thiazole
4,5-disubstituted 1,3-thiazole
Meta-thiazine
1,3-thiazol-2-amine
Azole
Tertiary carboxylic acid amide
Thiazole
Heteroaromatic compound
Amino acid or derivatives
Azetidine
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Azacycle
Dialkylthioether
Hemithioaminal
Thioether
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxide
Primary amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:59343 )
carboxylic acid (CHEBI:59343 )

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	0.044 g/L	ALOGPS
logP	1.7	ALOGPS
logP	-0.15	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	4.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	160.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.18 m³·mol⁻¹	ChemAxon
Polarizability	49.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a4i-1922400000-31a65143e1c5453ed708	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0h2b-3798060000-43fec12d48683e5063fc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06dl-1091220000-78a47e0916564ff197d2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0601-4192100000-9f754807093748d04744	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-9241000000-d668da1dbd959f91bbee	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0190110000-2bf4d4048d735c9d62dc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-1890400000-339d7fe7c4c3abccaeb7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9310000000-b3eaac0c9234734808df	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000290000-f8bfbef7ef5bec2928f7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0383950000-4c18f6fc364f9d4b75b5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-005a-1841900000-13f714356c4941f13b22	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-0060960000-29234e739d82f583cb2b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-044j-2590810000-a537321a63d30c0b82f3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0abd-9810200000-061e4c3e7f51c5231af6	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	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
6516.0	Log mg/kg	[3700:12000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
341	Beta-lactam antibacterials	Healthcare, pharmaceuticals & veterinary products	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available

Pathways

1 pathway

Cefditoren Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Solute carrier family 22 member 6	Q4U2R8	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Organic anion transporter 3	Q8TCC7	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Solute carrier family 22 member 11	Q9NSA0	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Beta-lactamase	B2ZTR6	Acinetobacter baumannii	Predicted (SEA)	0.155698
Click to view 3D structure	ADC-11	D6NSM8	Acinetobacter baumannii	Predicted (SEA)	0.155698
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	16.0369
Click to view 3D structure	AmpC	Q83TT7	Escherichia coli	Predicted (SEA)	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)	0.233548
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	3.03612
Click to view 3D structure	Speckle-type POZ protein	O43791	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Peptidoglycan D,D-transpeptidase FtsI	Q51504	Pseudomonas aeruginosa	Predicted (SEA)	0.311397
Click to view 3D structure	SHV-5 extended spectrum beta-lactamase	Q6REX6	Escherichia coli	Predicted (SEA)	0.311397
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	296.839
Click to view 3D structure	Beta-lactamase ACC-4	A4ZYU9	Escherichia coli	Predicted (SEA)	0.389246
Click to view 3D structure	26S proteasome non-ATPase regulatory subunit 14	O00487	Humans	Predicted (SEA)	8.17417
Click to view 3D structure	Probable nicotinate-nucleotide adenylyltransferase	P65502	Staphylococcus aureus (strain N315)	Predicted (SEA)	114.127
Click to view 3D structure	Small ubiquitin-related modifier 1	P63165	Humans	Predicted (SEA)	268.346
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	421.164
Click to view 3D structure	Efflux transporter	Q3S5C3	Salmonella newport	Predicted (SEA)	0.778492
Click to view 3D structure	Class C beta-lactamase CMY-36	Q48435	Klebsiella pneumoniae	Predicted (SEA)	0.778492
Click to view 3D structure	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	P19174	Humans	Predicted (SEA)	11.5995
Click to view 3D structure	PER-2 beta-lactamase	A2RP81	Citrobacter freundii	Predicted (SEA)	0.856341
Click to view 3D structure	D-amino-acid oxidase	P14920	Humans	Predicted (SEA)	211.828
Click to view 3D structure	Excitatory amino acid transporter 2	P43004	Humans	Predicted (SEA)	312.954
Click to view 3D structure	Alpha-synuclein	P37840	Humans	Predicted (SEA)	186.449