(1r,2r,6s,7r,8r,11s)-5-(4-chlorophenyl)-3,4,5,9,10-pentazatetracyclo[5.4.1.02,6.08,11]dodeca-3,9-diene (CED0157843)

Record Information

Version

1.0

Creation Date

2026-08-18 22:53:08 UTC

Update Date

2026-08-18 22:53:08 UTC

SynCED ID

CED0157843

Secondary Accession Numbers

CHEM171179

Identification

Common Name

(1r,2r,6s,7r,8r,11s)-5-(4-chlorophenyl)-3,4,5,9,10-pentazatetracyclo[5.4.1.02,6.08,11]dodeca-3,9-diene

Class

Small Molecule

Description

(1r,2r,6s,7r,8r,11s)-5-(4-chlorophenyl)-3,4,5,9,10-pentazatetracyclo[5.4.1.02,6.08,11]dodeca-3,9-diene belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the formula C13H12ClN5 and an average molecular weight of 273.72 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂ClN₅

Average Molecular Mass

273.720 g/mol

Monoisotopic Mass

273.078 g/mol

CAS Registry Number

77788-21-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C13H12ClN5/c14-6-1-3-7(4-2-6)19-13-9-5-8(12(13)17-18-19)10-11(9)16-15-10/h1-4,8-13H,5H2/t8-,9+,10+,11-,12-,13+/m1/s1

InChI Key

DPOWHSMECVNHAT-YERPJTIDSA-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

P450 inhibitor (PMC6137267 )?An enzyme inhibitor that interferes with the activity of cytochrome P450 involved in catalysis of organic substances.

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
601.0 Log mg/kg [340:1100]	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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
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
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
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	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
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	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.241 Low confidence Statistical Significance 0.4631 Supporting Reference Compounds 861 E-value 3605.28
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.241 Low confidence Statistical Significance 0.3911 Supporting Reference Compounds 524 E-value 3045.07
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.241 Low confidence Statistical Significance 0.5543 Supporting Reference Compounds 1103 E-value 4315.34
Click to view 3D structure	D(1A) dopamine receptor	P50130	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.241 Low confidence Statistical Significance 0.0852 Supporting Reference Compounds 35 E-value 663.587
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.224 Low confidence Statistical Significance 0.4423 Supporting Reference Compounds 541 E-value 3443.43
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.224 Low confidence Statistical Significance 0.3583 Supporting Reference Compounds 380 E-value 2789.34
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.241 Low confidence Statistical Significance 0.4098 Supporting Reference Compounds 425 E-value 3190.26
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.22 Low confidence Statistical Significance 0.6142 Supporting Reference Compounds 953 E-value 4781.27
Click to view 3D structure	Superoxide dismutase	Q4DCQ3	Trypanosoma cruzi (strain CL Brener)	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.217 Low confidence Statistical Significance 0.042 Supporting Reference Compounds 1 E-value 327.278
Click to view 3D structure	D(4) dopamine receptor	P30729	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.22 Low confidence Statistical Significance 0.1589 Supporting Reference Compounds 92 E-value 1237.34
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.222 Low confidence Statistical Significance 0.3173 Supporting Reference Compounds 209 E-value 2470.08
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P50129	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.241 Low confidence Statistical Significance 0.0637 Supporting Reference Compounds 24 E-value 496.055
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.218 Low confidence Statistical Significance 0.6932 Supporting Reference Compounds 955 E-value 5396.2
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.224 Low confidence Statistical Significance 0.4619 Supporting Reference Compounds 528 E-value 3595.54
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.218 Low confidence Statistical Significance 0.5885 Supporting Reference Compounds 562 E-value 4581.27
Click to view 3D structure	D(1A) dopamine receptor	Q95136	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.241 Low confidence Statistical Significance 0.0855 Supporting Reference Compounds 29 E-value 665.533
Click to view 3D structure	UDP-N-acetylenolpyruvoylglucosamine reductase	P08373	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.218 Low confidence Statistical Significance 0.0057 Supporting Reference Compounds 3 E-value 44.5298
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.224 Low confidence Statistical Significance 0.6824 Supporting Reference Compounds 823 E-value 5312.59
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.218 Low confidence Statistical Significance 0.5208 Supporting Reference Compounds 308 E-value 4054.23
Click to view 3D structure	Alpha-1B adrenergic receptor	P15823	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.224 Low confidence Statistical Significance 0.2166 Supporting Reference Compounds 130 E-value 1686.45
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.215 Low confidence Statistical Significance 0.655 Supporting Reference Compounds 593 E-value 5098.97
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.229 Low confidence Statistical Significance 0.6632 Supporting Reference Compounds 532 E-value 5162.8
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.213 Low confidence Statistical Significance 0.6443 Supporting Reference Compounds 565 E-value 5015.67
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.235 Low confidence Statistical Significance 0.4117 Supporting Reference Compounds 297 E-value 3205.36
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.235 Low confidence Statistical Significance 0.1657 Supporting Reference Compounds 112 E-value 1289.65