3,3-Dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CED0191390)

Record Information

Version

1.0

Creation Date

2026-03-27 02:19:58 UTC

Update Date

2026-05-20 18:07:38 UTC

Accession Number

CHEM057074

Identification

Common Name

3,3-Dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Class

Small Molecule

Description

3,3-Dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the formula C16H18N2O5S1 and an average molecular weight of 350.39 g/mol. It is found in or released from two recorded sources: drinking water and water supply, and healthcare, pharmaceuticals & veterinary products specifically as antibiotics. Recorded exposure routes for this substance 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

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1(C)SC2C(NC(=O)COC3=CC=CC=C3)C(=O)N2C1C(O)=O

InChI Identifier

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

InChI Key

BPLBGHOLXOTWMN-UHFFFAOYSA-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-9513000000-08131738be6410f63c6f	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w2c-0906000000-a7bef583410c650549c8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1913000000-2eaf7e1d702c0a53ef0a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9801000000-c51888e07bf27a73c932	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0093000000-e9181f8569e9af75a9e5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9366000000-61bb90d7261cedd240f7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-95d3febb16ce05cc319b	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
3271.0	Log mg/kg	[1800:5800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
115	Drinking water	Drinking water & water supply	Not Available
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	2548.55
Click to view 3D structure	Plasmepsin II	P46925	Plasmodium falciparum	Predicted (SEA)	52.9375
Click to view 3D structure	Adenosine receptor A2b	P29275	Humans	Predicted (SEA)	370.718
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	248.105
Click to view 3D structure	Penicillin-binding protein 2x	P14677	Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)	Predicted (SEA)	0.0778492
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	23.1991
Click to view 3D structure	Adiponectin receptor protein 2	Q86V24	Humans	Predicted (SEA)	20.63
Click to view 3D structure	Adiponectin receptor protein 1	Q96A54	Humans	Predicted (SEA)	20.63
Click to view 3D structure	Beta-lactamase ACC-4	A4ZYU9	Escherichia coli	Predicted (SEA)	0.0778492
Click to view 3D structure	Beta-lactamase	P00811	Escherichia coli (strain K12)	Predicted (SEA)	2.41333
Click to view 3D structure	Speckle-type POZ protein	O43791	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	26.0795
Click to view 3D structure	Efflux transporter	Q3S5C3	Salmonella newport	Predicted (SEA)	0.233548
Click to view 3D structure	Class C beta-lactamase CMY-36	Q48435	Klebsiella pneumoniae	Predicted (SEA)	0.233548
Click to view 3D structure	Beta-lactamase TEM	P62593	Escherichia coli	Predicted (SEA)	1.55698
Click to view 3D structure	Aspartic protease PM4	O60989	Plasmodium vivax	Predicted (SEA)	5.3716
Click to view 3D structure	Cathepsin D	P07339	Humans	Predicted (SEA)	193.455
Click to view 3D structure	Plasmepsin III	Q9Y006	Plasmodium falciparum	Predicted (SEA)	6.77288
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	2541.08
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	0.856341
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	0.856341
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	0.856341
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	0.856341
Click to view 3D structure	Acetylcholinesterase	Q6A2E2	Aedes aegypti	Predicted (SEA)	51.3026
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 11	Q06124	Humans	Predicted (SEA)	131.332