2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid (CED0201291)

Record Information

Version

1.0

Creation Date

2026-08-23 18:53:07 UTC

Update Date

2026-08-23 18:53:07 UTC

SynCED ID

CED0201291

Secondary Accession Numbers

CHEM237776

Identification

Common Name

2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid

Class

Small Molecule

Description

2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid is an organic compound with the formula C7H12N2O4S and an average molecular weight of 220.25 g/mol. 2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid 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: tobacco product cases, which fall under household cleaning and consumer products, and food preservation, which falls under food, food processing and cookware.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₂N₂O₄S

Average Molecular Mass

220.250 g/mol

Monoisotopic Mass

220.052 g/mol

CAS Registry Number

67776-06-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)

InChI Key

ZIIQCSMRQKCOCT-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

antimicrobial agent (PMC5685542 )?
nitric oxide donor (PMC4739797 , PMC10798815 )?

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	splash10-0f6x-9800000000-06a5118ea35763ff5d0b	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	splash10-0bt9-0940000000-1e7939ae09ad8d852793	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0irc-1920000000-7abface95714bb6576ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-7900000000-a42f914fc3372ac413c4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fr-9800000000-353972dc33c15d20aa2d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-9000000000-f3c8ce3d49e45ba7a804	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-9000000000-f3c8ce3d49e45ba7a804	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2581.0 Log mg/kg [1500:4600]	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
edema	Has Therapeutic Effect On	Not Available	A disorder characterized by swelling due to an excessive accumulation of fluid (NCI CTCAE)	PMC13104097
ischemia	Has Therapeutic Effect On	Not Available	A disorder characterized by a decrease or absence of blood supply to an organ or tissue, caused by obstruction (thrombosis or embolism) of an artery. (NCI CTCAE)	PMC11991411
thrombosis	Has Therapeutic Effect On	Not Available	A formation of a blood clot inside a blood vessel, obstructing the flow of blood through the circulatory system.	PMC10798815 , PMC3153416
hyperglycemia	Associated With?	Not Available	A disorder characterized by laboratory test results that indicate an elevation in the concentration of blood sugar. It is usually an indication of diabetes mellitus or glucose intolerance. (NCI CTCAE)	PMC3153416
Oxidative Stress	Associated With?	Not Available	Not Available	PMC13360480
hypotensive disorder	Associated With?	Not Available	Not Available	PMC3153416

Exposure Sources

Source ID	Source	Sector	Reference
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
CEDs000567	Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.	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
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
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs01096	Urinary Catheters	Healthcare, pharmaceuticals & veterinary products	PMC9479141
CEDs01103	Catheters	Healthcare, pharmaceuticals & veterinary products	PMC13104097
CEDs01891	Silicone Rubber	Industrial manufacturing & chemical processing	PMC9479141

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	Succinyl-diaminopimelate desuccinylase	P44514	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.257 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 2 E-value 14.9471
Click to view 3D structure	Glutamate receptor ionotropic, kainate 5	Q16478	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.204 Low confidence Statistical Significance 0.009 Supporting Reference Compounds 17 E-value 70.22
Click to view 3D structure	Glutamate receptor 1	P42261	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.204 Low confidence Statistical Significance 0.0531 Supporting Reference Compounds 37 E-value 413.691
Click to view 3D structure	Glutamate receptor 1	P19490	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.204 Low confidence Statistical Significance 0.081 Supporting Reference Compounds 37 E-value 630.579
Click to view 3D structure	Glyceraldehyde-3-phosphate dehydrogenase	P46406	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.182 Low confidence Statistical Significance 4.70e-04 Supporting Reference Compounds 1 E-value 3.65891
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.182 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 1 E-value 19.4623
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.204 Low confidence Statistical Significance 0.0362 Supporting Reference Compounds 31 E-value 281.503
Click to view 3D structure	3-isopropylmalate dehydrogenase	Q5SIY4	Thermus thermophilus	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.179 Low confidence Statistical Significance 1.30e-04 Supporting Reference Compounds 1 E-value 1.01204
Click to view 3D structure	Glutamate receptor 3	P42263	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.204 Low confidence Statistical Significance 0.0116 Supporting Reference Compounds 16 E-value 90.3829
Click to view 3D structure	Glutamate receptor 3	P19492	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.204 Low confidence Statistical Significance 0.0435 Supporting Reference Compounds 30 E-value 338.8
Click to view 3D structure	Glutamate receptor 4	P48058	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.204 Low confidence Statistical Significance 0.0285 Supporting Reference Compounds 25 E-value 222.182
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.204 Low confidence Statistical Significance 0.0857 Supporting Reference Compounds 45 E-value 667.168
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.204 Low confidence Statistical Significance 0.0477 Supporting Reference Compounds 26 E-value 371.185
Click to view 3D structure	Glutamate receptor 2	P19491	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.204 Low confidence Statistical Significance 0.0411 Supporting Reference Compounds 34 E-value 320.116
Click to view 3D structure	Glutamate receptor 4	P19493	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.204 Low confidence Statistical Significance 0.0345 Supporting Reference Compounds 25 E-value 268.658
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.171 Low confidence Statistical Significance 0.0031 Supporting Reference Compounds 2 E-value 24.5225
Click to view 3D structure	Aspartate-semialdehyde dehydrogenase	O25801	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.171 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 1 E-value 18.1389
Click to view 3D structure	Glutamate receptor 2	P42262	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.186 Low confidence Statistical Significance 0.1482 Supporting Reference Compounds 41 E-value 1153.73
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0043 Supporting Reference Compounds 1 E-value 33.553
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.184 Low confidence Statistical Significance 0.0201 Supporting Reference Compounds 18 E-value 156.633
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.184 Low confidence Statistical Significance 0.7371 Supporting Reference Compounds 85 E-value 5737.95
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.174 Low confidence Statistical Significance 0.8711 Supporting Reference Compounds 201 E-value 6781.45
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.174 Low confidence Statistical Significance 0.713 Supporting Reference Compounds 106 E-value 5550.49
Click to view 3D structure	Leukotriene A-4 hydrolase	P19602	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.175 Low confidence Statistical Significance 0.0573 Supporting Reference Compounds 2 E-value 446.154
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.171 Low confidence Statistical Significance 0.6437 Supporting Reference Compounds 53 E-value 5011.31
Click to view 3D structure	Calcium homeostasis modulator protein 1	Q8IU99	Humans	Known	Not Available