10-(2-chloro-4-methoxyphenyl)-11-methyl-n-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CED0282741)

Record Information

Version

1.0

Creation Date

2026-08-30 13:22:34 UTC

Update Date

2026-08-30 13:22:34 UTC

SynCED ID

CED0282741

Secondary Accession Numbers

CHEM328114

Identification

Common Name

10-(2-chloro-4-methoxyphenyl)-11-methyl-n-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

Class

Small Molecule

Description

10-(2-chloro-4-methoxyphenyl)-11-methyl-n-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is a chemical compound with the formula C22H27ClN4O and an average molecular weight of 398.90 g/mol. It has been identified in or released from one recorded source: electrical and electronic equipment, specifically superconducting magnets and superconducting coils.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇ClN₄O

Average Molecular Mass

Not Available

Monoisotopic Mass

398.187 g/mol

CAS Registry Number

441060-02-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCC(CC)NC1=C2CCCC2=NC3=C(C(=NN31)C)C4=C(C=C(C=C4)OC)Cl

InChI Identifier

InChI=1S/C22H27ClN4O/c1-5-14(6-2)24-21-17-8-7-9-19(17)25-22-20(13(3)26-27(21)22)16-11-10-15(28-4)12-18(16)23/h10-12,14,24H,5-9H2,1-4H3

InChI Key

LDIOUQIXNSSOGU-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
756.0 Log mg/kg [430:1300]	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	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	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	Not Available
CEDs000535	Superconducting Magnets And Superconducting Coils?Superconducting magnets and coils are utilized in various applications that require strong magnetic fields, such as magnetic resonance imaging (MRI) and particle accelerators.	Electrical & Electronic Equipment	Not Available
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	Not Available
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	Not Available
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	Not Available
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	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available

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	Corticotropin-releasing factor-binding protein	P24387	Humans	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.387 Statistical Significance 1.30e-04 Supporting Reference Compounds 2 E-value 1.01204
Click to view 3D structure	Metabotropic glutamate receptor 7	P35400	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.311 Statistical Significance 6.40e-04 Supporting Reference Compounds 27 E-value 4.98235
Click to view 3D structure	Metabotropic glutamate receptor 8	P70579	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.311 Statistical Significance 0.0013 Supporting Reference Compounds 28 E-value 9.88685
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.311 Statistical Significance 0.1222 Supporting Reference Compounds 793 E-value 951.395
Click to view 3D structure	Corticotropin-releasing factor receptor 1	P34998	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.387 Statistical Significance 0.0111 Supporting Reference Compounds 16 E-value 86.3348
Click to view 3D structure	E3 ubiquitin-protein ligase SMURF2	Q9HAU4	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.278 Low confidence Statistical Significance 4.40e-04 Supporting Reference Compounds 1 E-value 3.42537
Click to view 3D structure	Corticotropin-releasing factor receptor 1	P35353	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.387 Statistical Significance 5.20e-04 Supporting Reference Compounds 14 E-value 4.04816
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.303 Statistical Significance 0.0961 Supporting Reference Compounds 406 E-value 748.52
Click to view 3D structure	Corticoliberin	P01143	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.267 Low confidence Statistical Significance 4.50e-04 Supporting Reference Compounds 1 E-value 3.50322
Click to view 3D structure	Corticoliberin	P06850	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.265 Low confidence Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Acetylcholinesterase	P23795	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.291 Low confidence Statistical Significance 0.0084 Supporting Reference Compounds 50 E-value 65.0819
Click to view 3D structure	Metabotropic glutamate receptor 4	Q14833	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.311 Statistical Significance 0.0262 Supporting Reference Compounds 69 E-value 204.276
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.262 Low confidence Statistical Significance 0.5529 Supporting Reference Compounds 1538 E-value 4304.05
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.266 Low confidence Statistical Significance 0.1031 Supporting Reference Compounds 206 E-value 802.703
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.265 Low confidence Statistical Significance 0.114 Supporting Reference Compounds 234 E-value 887.248
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.255 Low confidence Statistical Significance 0.6363 Supporting Reference Compounds 1498 E-value 4953.7
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.253 Low confidence Statistical Significance 0.1281 Supporting Reference Compounds 201 E-value 997.171
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.262 Low confidence Statistical Significance 0.4781 Supporting Reference Compounds 825 E-value 3722.13
Click to view 3D structure	DNA-dependent protein kinase catalytic subunit	P78527	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.259 Low confidence Statistical Significance 0.0919 Supporting Reference Compounds 219 E-value 715.59
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	P42336	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.259 Low confidence Statistical Significance 0.2932 Supporting Reference Compounds 536 E-value 2282.23
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.3 Statistical Significance 0.192 Supporting Reference Compounds 340 E-value 1494.63
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.3 Statistical Significance 0.1941 Supporting Reference Compounds 386 E-value 1511.44
Click to view 3D structure	Beta-secretase 1	P56817	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.303 Statistical Significance 0.1106 Supporting Reference Compounds 163 E-value 860.779
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.291 Low confidence Statistical Significance 0.0711 Supporting Reference Compounds 95 E-value 553.352
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.26 Low confidence Statistical Significance 0.1609 Supporting Reference Compounds 175 E-value 1252.83