Penicillin K (CED0017254)

Record Information

Version

1.0

Creation Date

2026-03-31 20:44:22 UTC

Update Date

2026-08-19 17:29:05 UTC

SynCED ID

CED0017254

Secondary Accession Numbers

CHEM057821

Identification

Common Name

Penicillin K

Class

Small Molecule

Description

Penicillin K is an organic compound with the formula C16H26N2O4S1 and an average molecular weight of 342.45 g/mol. Penicillin K belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This substance is found in or released from two recorded sources: food, food processing & cookware (preparation of vinegar) and healthcare, pharmaceuticals & veterinary products (antibiotics). Recorded routes of exposure for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆N₂O₄S₁

Average Molecular Mass

342.450 g/mol

Monoisotopic Mass

342.161 g/mol

CAS Registry Number

525-97-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCC(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O

InChI Identifier

InChI=1S/C16H26N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h11-12,14H,4-9H2,1-3H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

InChI Key

XVASOOUVMJAZNJ-MBNYWOFBSA-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
6566.0 Log mg/kg [3700:12000]	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
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	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
CEDs000548	Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.	Food, food processing & cookware	PubChem
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	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
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	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	Transcriptional activator protein LasR	P25084	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.375 Statistical Significance 1.60e-04 Supporting Reference Compounds 12 E-value 1.24559
Click to view 3D structure	Beta-lactamase	P00811	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.49 Statistical Significance 3.40e-04 Supporting Reference Compounds 35 E-value 2.64687
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.314 Statistical Significance 0.0022 Supporting Reference Compounds 21 E-value 17.049
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.623 Statistical Significance 0.0202 Supporting Reference Compounds 425 E-value 157.255
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 0.0023 Supporting Reference Compounds 1 E-value 18.2946
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.333 Statistical Significance 0.0186 Supporting Reference Compounds 200 E-value 145.111
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.333 Statistical Significance 0.0147 Supporting Reference Compounds 175 E-value 114.516
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.333 Statistical Significance 0.0104 Supporting Reference Compounds 104 E-value 81.2746
Click to view 3D structure	Beta-lactamase ACC-4	A4ZYU9	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.423 Statistical Significance 5.00e-05 Supporting Reference Compounds 2 E-value 0.389246
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.304 Statistical Significance 0.0128 Supporting Reference Compounds 197 E-value 99.3356
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.304 Statistical Significance 0.0173 Supporting Reference Compounds 127 E-value 134.446
Click to view 3D structure	Transcriptional activator protein TraR	P33905	Agrobacterium tumefaciens	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.375 Statistical Significance 2.70e-04 Supporting Reference Compounds 8 E-value 2.10193
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.304 Statistical Significance 0.0138 Supporting Reference Compounds 89 E-value 107.821
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.314 Statistical Significance 0.0087 Supporting Reference Compounds 83 E-value 67.5731
Click to view 3D structure	Transcriptional activator protein LuxR	P12746	Aliivibrio fischeri	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.375 Statistical Significance 4.90e-04 Supporting Reference Compounds 9 E-value 3.81461
Click to view 3D structure	Ceramide transfer protein	Q9Y5P4	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.281 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.049
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.304 Statistical Significance 0.0422 Supporting Reference Compounds 149 E-value 328.679
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.304 Statistical Significance 0.0467 Supporting Reference Compounds 192 E-value 363.4
Click to view 3D structure	Efflux transporter	Q3S5C3	Salmonella newport	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.423 Statistical Significance 3.00e-05 Supporting Reference Compounds 3 E-value 0.233548
Click to view 3D structure	Class C beta-lactamase CMY-36	Q48435	Klebsiella pneumoniae	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.423 Statistical Significance 3.00e-05 Supporting Reference Compounds 3 E-value 0.233548
Click to view 3D structure	PhzR	Q9RMS5	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.333 Statistical Significance 2.60e-04 Supporting Reference Compounds 5 E-value 2.02408
Click to view 3D structure	Beta-lactamase TEM	P62593	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.293 Low confidence Statistical Significance 2.20e-04 Supporting Reference Compounds 22 E-value 1.71268
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.314 Statistical Significance 0.0288 Supporting Reference Compounds 102 E-value 224.284
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.286 Low confidence Statistical Significance 0.0456 Supporting Reference Compounds 106 E-value 355.382
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341