Cefotiam (CED0007967)

Record Information

Version

1.0

Creation Date

2016-05-25 18:19:11 UTC

Update Date

2026-08-20 00:55:15 UTC

SynCED ID

CED0007967

Secondary Accession Numbers

CHEM022074

Identification

Common Name

Cefotiam

Class

Small Molecule

Description

Cefotiam is an organoheterocyclic compound with the formula C18H23N9O4S3. Cefotiam belongs to the beta lactams, a subclass of lactams within the organic compounds. With an average molecular weight of 525.63 g/mol, Cefotiam is a heavy molecule. The compound is found in or released from healthcare, pharmaceuticals & veterinary products used as antibiotics, as well as electrically stimulated smoking devices categorized under electrical & electronic equipment. Recorded exposure routes for the substance include oral and inhalation. In terms of biological activity, Cefotiam interacts with two recorded protein targets: Peptidoglycan D,D-transpeptidase FtsI (ftsI) and the binder/inducer of Penicillin-binding protein 1A (pbpA).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
Cefotiamum	ChEBI
CTM	ChEBI
Aspil	Kegg
(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulphanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulphanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
Abbott-48999	HMDB
Ceradolan	HMDB
SCE 963	HMDB
SCE-963	HMDB
Abbott 48999	HMDB
CGP 14221 e	HMDB
Cefotiam hydrochloride	HMDB
Halospor	HMDB
Hydrochloride, cefotiam	HMDB
CGP-14221-e	HMDB
Haloapor	HMDB
Abbott48999	HMDB

Chemical Formula

C₁₈H₂₃N₉O₄S₃

Average Molecular Mass

525.628 g/mol

Monoisotopic Mass

525.104 g/mol

CAS Registry Number

61622-34-2

IUPAC Name

(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

cefotiam

SMILES

[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O

InChI Identifier

InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1

InChI Key

QYQDKDWGWDOFFU-IUODEOHRSA-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
Aryl thioether
2,4-disubstituted 1,3-thiazole
Alkylarylthioether
Meta-thiazine
1,3-thiazol-2-amine
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Tetrazole
Thiazole
Amino acid or derivatives
Azetidine
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Hemithioaminal
Thioether
Sulfenyl compound
Dialkylthioether
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Amine
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:355510 )
semisynthetic derivative (CHEBI:355510 )

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	1.29 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-3.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	172.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	142.34 m³·mol⁻¹	ChemAxon
Polarizability	49.87 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-9421200000-128e8aa9d514e537a7b7	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a4i-9110020000-37caaff1f8a99c496c40	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-057j-4419220000-1ea0b6535b6dd9005485	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9324000000-0dce53064e8a4c9f14fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9353000000-c3f4bff9d45a93905cb7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0072-0900100000-e701d2521f186c4a6b25	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03k9-1920000000-7dfad3207a13ae563e6a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9211000000-c4a5499d577017d5f4f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000090000-c0db00ba536cdc52820f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0092-0902440000-9123024fffe09afb76a2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-8911300000-0fc519f5e4861b219dfc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-0200940000-c7c9d6ab8953777d4246	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ri-5903810000-24521c80a3717f889c7d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ar0-6911000000-235a9654ce3d9bd76573	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5933.0 Log mg/kg [3300:11000]	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
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	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
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal processing	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

1 pathwayPathway Source: PathBank

Cefotiam 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)	Prediction Confidence Score 0.43 Applicability Domain 0.511 Statistical Significance 4.00e-05 Supporting Reference Compounds 26 E-value 0.311397
Click to view 3D structure	Organic anion transporter 3	Q8TCC7	Humans	Predicted (SEA)	Prediction Confidence Score 0.43 Applicability Domain 0.511 Statistical Significance 3.00e-05 Supporting Reference Compounds 20 E-value 0.233548
Click to view 3D structure	Solute carrier family 22 member 11	Q9NSA0	Humans	Predicted (SEA)	Prediction Confidence Score 0.43 Applicability Domain 0.511 Statistical Significance 1.00e-05 Supporting Reference Compounds 9 E-value 0.0778492
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.366 Statistical Significance 0.0138 Supporting Reference Compounds 425 E-value 107.743
Click to view 3D structure	Beta-lactamase	B2ZTR6	Acinetobacter baumannii	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.423 Statistical Significance 5.00e-05 Supporting Reference Compounds 3 E-value 0.389246
Click to view 3D structure	ADC-11	D6NSM8	Acinetobacter baumannii	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.423 Statistical Significance 5.00e-05 Supporting Reference Compounds 3 E-value 0.389246
Click to view 3D structure	Speckle-type POZ protein	O43791	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.282 Low confidence Statistical Significance 1.60e-04 Supporting Reference Compounds 1 E-value 1.24559
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.391 Statistical Significance 0.018 Supporting Reference Compounds 128 E-value 139.817
Click to view 3D structure	Peptidoglycan D,D-transpeptidase FtsI	Q51504	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.234 Low confidence Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.37 Statistical Significance 0.0488 Supporting Reference Compounds 112 E-value 379.593
Click to view 3D structure	DNA (cytosine-5)-methyltransferase 1	P26358	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.391 Statistical Significance 0.0929 Supporting Reference Compounds 116 E-value 723.609
Click to view 3D structure	Excitatory amino acid transporter 2	P43004	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.495 Statistical Significance 0.0204 Supporting Reference Compounds 15 E-value 158.657
Click to view 3D structure	AmpC	Q83TT7	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.231 Low confidence Statistical Significance 6.00e-05 Supporting Reference Compounds 2 E-value 0.467095
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.366 Statistical Significance 0.4532 Supporting Reference Compounds 400 E-value 3528.36
Click to view 3D structure	26S proteasome non-ATPase regulatory subunit 14	O00487	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.366 Statistical Significance 0.0463 Supporting Reference Compounds 39 E-value 360.286
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 0.208 Applicability Domain 0.231 Low confidence Statistical Significance 9.00e-05 Supporting Reference Compounds 2 E-value 0.700643
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 11	Q06124	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.348 Statistical Significance 0.2356 Supporting Reference Compounds 109 E-value 1833.97
Click to view 3D structure	PER-2 beta-lactamase	A2RP81	Citrobacter freundii	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.252 Low confidence Statistical Significance 2.10e-04 Supporting Reference Compounds 6 E-value 1.63483
Click to view 3D structure	Beta-lactamase ACC-4	A4ZYU9	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.231 Low confidence Statistical Significance 4.90e-04 Supporting Reference Compounds 2 E-value 3.81461
Click to view 3D structure	Fe(3+)-pyochelin receptor	P42512	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0049 Supporting Reference Compounds 1 E-value 37.9904
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.26 Low confidence Statistical Significance 0.9274 Supporting Reference Compounds 1130 E-value 7219.81
Click to view 3D structure	D-amino-acid oxidase	P14920	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.495 Statistical Significance 0.0627 Supporting Reference Compounds 32 E-value 487.959
Click to view 3D structure	Alpha-synuclein	P37840	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.495 Statistical Significance 0.0548 Supporting Reference Compounds 38 E-value 426.458
Click to view 3D structure	Solute carrier family 15 member 2	Q63424	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.33 Statistical Significance 0.0299 Supporting Reference Compounds 6 E-value 232.769
Click to view 3D structure	SHV-5 extended spectrum beta-lactamase	Q6REX6	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.19 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 1 E-value 15.5698