5-nitro-3,6,10,13-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-8-ol (CED0316359)

Record Information

Version

1.0

Creation Date

2026-09-01 17:37:16 UTC

Update Date

2026-09-01 17:37:16 UTC

SynCED ID

CED0316359

Secondary Accession Numbers

CHEM362339

Identification

Common Name

5-nitro-3,6,10,13-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-8-ol

Class

Small Molecule

Description

5-nitro-3,6,10,13-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-8-ol is a chemical compound with the formula C9H9N5O3. It has an average molecular weight of 235.20 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₉N₅O₃

Average Molecular Mass

Not Available

Monoisotopic Mass

235.071 g/mol

CAS Registry Number

57831-76-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C1C(CN2C(=CN=C2C3=NC=CN31)[N+](=O)[O-])O

InChI Identifier

InChI=1S/C9H9N5O3/c15-6-4-12-2-1-10-8(12)9-11-3-7(14(16)17)13(9)5-6/h1-3,6,15H,4-5H2

InChI Key

JNVIHGOOZDAWPE-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
473.0 Log mg/kg [270:840]	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
No Sources linked to this compound

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	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.236 Low confidence Statistical Significance 0.5125 Supporting Reference Compounds 205 E-value 3989.93
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.191 Low confidence Statistical Significance 0.0108 Supporting Reference Compounds 1 E-value 84.0772
Click to view 3D structure	Acetylcholine receptor subunit beta-like 2	P25162	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.203 Low confidence Statistical Significance 0.006 Supporting Reference Compounds 13 E-value 46.5538
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.206 Low confidence Statistical Significance 0.4833 Supporting Reference Compounds 117 E-value 3762.3
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.2 Low confidence Statistical Significance 0.5715 Supporting Reference Compounds 166 E-value 4449.47
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.206 Low confidence Statistical Significance 0.4478 Supporting Reference Compounds 111 E-value 3485.85
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.211 Low confidence Statistical Significance 0.6935 Supporting Reference Compounds 296 E-value 5399.23
Click to view 3D structure	Nitric oxide synthase 3	P70313	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.185 Low confidence Statistical Significance 0.0242 Supporting Reference Compounds 1 E-value 188.162
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	Q05941	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.23 Low confidence Statistical Significance 0.2797 Supporting Reference Compounds 55 E-value 2177.68
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-4	P09483	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.23 Low confidence Statistical Significance 0.0107 Supporting Reference Compounds 7 E-value 83.2208
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.236 Low confidence Statistical Significance 0.3364 Supporting Reference Compounds 104 E-value 2619.08
Click to view 3D structure	Bromodomain-containing protein 4	O60885	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.236 Low confidence Statistical Significance 0.7839 Supporting Reference Compounds 237 E-value 6102.29
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.19 Low confidence Statistical Significance 0.9775 Supporting Reference Compounds 1498 E-value 7609.45
Click to view 3D structure	Photoreceptor-specific nuclear receptor	Q9Y5X4	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.236 Low confidence Statistical Significance 0.5392 Supporting Reference Compounds 90 E-value 4197.4
Click to view 3D structure	Type-1 angiotensin II receptor	P30556	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.2 Low confidence Statistical Significance 0.6723 Supporting Reference Compounds 141 E-value 5234.04
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.188 Low confidence Statistical Significance 0.5007 Supporting Reference Compounds 77 E-value 3897.83
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.217 Low confidence Statistical Significance 0.8569 Supporting Reference Compounds 376 E-value 6671.06
Click to view 3D structure	Death-associated protein kinase 3	O43293	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.196 Low confidence Statistical Significance 0.9174 Supporting Reference Compounds 599 E-value 7142.28
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.189 Low confidence Statistical Significance 0.9606 Supporting Reference Compounds 1157 E-value 7478.27
Click to view 3D structure	Nicotinic acetylcholine receptor alpha 5 subunit	A9XFY4	Musca domestica	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.203 Low confidence Statistical Significance 0.0081 Supporting Reference Compounds 10 E-value 62.8243
Click to view 3D structure	Glutamate receptor-interacting protein 1	P97879	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 8.60e-04 Supporting Reference Compounds 1 E-value 6.69503
Click to view 3D structure	Multifunctional protein ADE2	P38024	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 0.0032 Supporting Reference Compounds 1 E-value 24.6004
Click to view 3D structure	Krueppel-like factor 10	Q13118	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0184 Supporting Reference Compounds 1 E-value 143.476
Click to view 3D structure	Alpha-1,2-mannosidase (BT_3965)	Q8A0Q6	Bacteroides thetaiotaomicron	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 8.10e-04 Supporting Reference Compounds 1 E-value 6.30579
Click to view 3D structure	Alpha-1,2-mannosidase, putative (BT_3130)	Q8A325	Bacteroides thetaiotaomicron	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 8.10e-04 Supporting Reference Compounds 1 E-value 6.30579