Penicillin X (CED0017362)

Record Information

Version

1.0

Creation Date

2026-03-31 20:43:44 UTC

Update Date

2026-08-19 16:01:58 UTC

SynCED ID

CED0017362

Secondary Accession Numbers

CHEM057813

Identification

Common Name

Penicillin X

Class

Small Molecule

Description

Penicillin X is an organic compound with the formula C16H18N2O5S1 and an average molecular weight of 350.39 g/mol. Penicillin X 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 one recorded source: healthcare, pharmaceuticals & veterinary products (antibiotics). Recorded routes of exposure include inhalation and oral administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₈N₂O₅S₁

Average Molecular Mass

350.390 g/mol

Monoisotopic Mass

350.094 g/mol

CAS Registry Number

525-91-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O

InChI Identifier

InChI=1S/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/t11-,12+,14-/m1/s1

InChI Key

AZCVBVRUYHKWHU-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
7014.0 Log mg/kg [3900:12000]	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
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

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	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.382 Applicability Domain 0.833 Statistical Significance 0.0024 Supporting Reference Compounds 425 E-value 18.9952
Click to view 3D structure	Beta-lactamase	P00811	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.472 Statistical Significance 2.70e-04 Supporting Reference Compounds 35 E-value 2.10193
Click to view 3D structure	Beta-lactamase ACC-4	A4ZYU9	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.451 Statistical Significance 3.00e-05 Supporting Reference Compounds 2 E-value 0.233548
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.833 Statistical Significance 0.003 Supporting Reference Compounds 104 E-value 23.0434
Click to view 3D structure	Transcriptional activator protein LuxR	P12746	Aliivibrio fischeri	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.313 Statistical Significance 3.80e-04 Supporting Reference Compounds 9 E-value 2.95827
Click to view 3D structure	Beta-lactamase TEM	P62593	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.352 Statistical Significance 2.00e-04 Supporting Reference Compounds 22 E-value 1.55698
Click to view 3D structure	Efflux transporter	Q3S5C3	Salmonella newport	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.451 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 0.286 Applicability Domain 0.451 Statistical Significance 3.00e-05 Supporting Reference Compounds 3 E-value 0.233548
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.294 Low confidence Statistical Significance 0.0761 Supporting Reference Compounds 427 E-value 592.121
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.294 Low confidence Statistical Significance 0.0462 Supporting Reference Compounds 186 E-value 360.053
Click to view 3D structure	Transcriptional activator protein LuxR	P35327	Vibrio fischeri (strain ATCC 700601 / ES114)	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.313 Statistical Significance 3.50e-04 Supporting Reference Compounds 6 E-value 2.72472
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.294 Low confidence Statistical Significance 0.0461 Supporting Reference Compounds 164 E-value 358.963
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.294 Low confidence Statistical Significance 0.0539 Supporting Reference Compounds 229 E-value 419.529
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.276 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.276 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.276 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.276 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.294 Low confidence Statistical Significance 0.0469 Supporting Reference Compounds 166 E-value 365.035
Click to view 3D structure	Solute carrier family 22 member 6	Q4U2R8	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.324 Statistical Significance 8.00e-04 Supporting Reference Compounds 26 E-value 6.22794
Click to view 3D structure	Organic anion transporter 3	Q8TCC7	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.324 Statistical Significance 5.30e-04 Supporting Reference Compounds 20 E-value 4.12601
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.294 Low confidence Statistical Significance 0.0552 Supporting Reference Compounds 199 E-value 429.728
Click to view 3D structure	Speckle-type POZ protein	O43791	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 2.20e-04 Supporting Reference Compounds 1 E-value 1.71268
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.294 Low confidence Statistical Significance 0.1474 Supporting Reference Compounds 527 E-value 1147.5
Click to view 3D structure	PER-2 beta-lactamase	A2RP81	Citrobacter freundii	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.479 Statistical Significance 3.00e-05 Supporting Reference Compounds 6 E-value 0.233548
Click to view 3D structure	Transcriptional activator protein TraR	P33905	Agrobacterium tumefaciens	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.313 Statistical Significance 6.00e-04 Supporting Reference Compounds 8 E-value 4.67095