1-(7-acetyl-1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-yl)ethanone (CED0315443)

Record Information

Version

1.0

Creation Date

2026-09-01 16:06:40 UTC

Update Date

2026-09-01 16:06:40 UTC

SynCED ID

CED0315443

Secondary Accession Numbers

CHEM361383

Identification

Common Name

1-(7-acetyl-1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-yl)ethanone

Class

Small Molecule

Description

1-(7-acetyl-1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-yl)ethanone is a chemical compound with the formula C9H16N4O2. It has an average molecular weight of 212.25 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₆N₄O₂

Average Molecular Mass

Not Available

Monoisotopic Mass

212.127 g/mol

CAS Registry Number

32516-05-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(=O)N1CN2CN(C1)CN(C2)C(=O)C

InChI Identifier

InChI=1S/C9H16N4O2/c1-8(14)12-4-10-3-11(5-12)7-13(6-10)9(2)15/h3-7H2,1-2H3

InChI Key

BUPCSJIRCTYAHP-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1312.0 Log mg/kg [740:2300]	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
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	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.242 Low confidence Statistical Significance 0.8103 Supporting Reference Compounds 385 E-value 6308.43
Click to view 3D structure	DNA repair protein REV1	Q9UBZ9	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.189 Low confidence Statistical Significance 0.0359 Supporting Reference Compounds 1 E-value 279.323
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.242 Low confidence Statistical Significance 0.481 Supporting Reference Compounds 109 E-value 3744.55
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.204 Low confidence Statistical Significance 0.7392 Supporting Reference Compounds 258 E-value 5754.85
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.204 Low confidence Statistical Significance 0.8046 Supporting Reference Compounds 269 E-value 6263.59
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.189 Low confidence Statistical Significance 0.9497 Supporting Reference Compounds 668 E-value 7393.26
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.189 Low confidence Statistical Significance 0.4967 Supporting Reference Compounds 98 E-value 3867.08
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.213 Low confidence Statistical Significance 0.9637 Supporting Reference Compounds 763 E-value 7502.02
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.195 Low confidence Statistical Significance 0.873 Supporting Reference Compounds 400 E-value 6796.0
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.208 Low confidence Statistical Significance 0.9735 Supporting Reference Compounds 955 E-value 7578.62
Click to view 3D structure	Interleukin-1 receptor-associated kinase 4	Q9NWZ3	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.179 Low confidence Statistical Significance 0.9576 Supporting Reference Compounds 682 E-value 7454.84
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.189 Low confidence Statistical Significance 0.5171 Supporting Reference Compounds 55 E-value 4025.35
Click to view 3D structure	Leukotriene A-4 hydrolase	P09960	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.213 Low confidence Statistical Significance 0.5519 Supporting Reference Compounds 51 E-value 4296.42
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.189 Low confidence Statistical Significance 0.9894 Supporting Reference Compounds 1498 E-value 7702.25
Click to view 3D structure	Interleukin-1 receptor-associated kinase 1	P51617	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.179 Low confidence Statistical Significance 0.9532 Supporting Reference Compounds 514 E-value 7420.35
Click to view 3D structure	Neuraminidase	B4URF0	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.178 Low confidence Statistical Significance 0.1939 Supporting Reference Compounds 42 E-value 1509.57
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.19 Low confidence Statistical Significance 0.7273 Supporting Reference Compounds 102 E-value 5661.9
Click to view 3D structure	Guanine nucleotide-binding protein G(i) subunit alpha-1	P63096	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.171 Low confidence Statistical Significance 0.0264 Supporting Reference Compounds 2 E-value 205.833
Click to view 3D structure	Tachykinin-3	Q9UHF0	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0741 Supporting Reference Compounds 1 E-value 576.629
Click to view 3D structure	Solute carrier family 12 member 5	Q63633	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.1375 Supporting Reference Compounds 1 E-value 1070.35
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.204 Low confidence Statistical Significance 0.8752 Supporting Reference Compounds 292 E-value 6813.29
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.184 Low confidence Statistical Significance 0.9591 Supporting Reference Compounds 373 E-value 7466.29
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.184 Low confidence Statistical Significance 0.932 Supporting Reference Compounds 297 E-value 7255.78
Click to view 3D structure	Neuraminidase	P03468	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.17 Low confidence Statistical Significance 0.2204 Supporting Reference Compounds 34 E-value 1715.95
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.179 Low confidence Statistical Significance 0.9637 Supporting Reference Compounds 742 E-value 7502.41