(1r,9r,13e)-1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (CED0171181)

Record Information

Version

1.0

Creation Date

2026-08-22 00:05:45 UTC

Update Date

2026-08-22 00:05:45 UTC

SynCED ID

CED0171181

Secondary Accession Numbers

CHEM207048

Identification

Common Name

(1r,9r,13e)-1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

Class

Small Molecule

Description

(1r,9r,13e)-1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one belongs to the methoxyphenols, a subclass of phenols within the organic compounds. This compound has the chemical formula C23H23ClN2O3 and an average molecular weight of 410.90 g/mol. It is classified as a benzenoid. The substance has been found in or released from three recorded sources, specifically within electrical and electronic equipment including antennas, amplifiers, and line transmission systems.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₃H₂₃ClN₂O₃

Average Molecular Mass

410.900 g/mol

Monoisotopic Mass

410.140 g/mol

CAS Registry Number

180694-97-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C23H23ClN2O3/c1-4-17-14-7-13(2)11-23(17,18-5-6-21(27)26-19(18)9-14)25-12-15-8-16(24)10-20(29-3)22(15)28/h4-8,10,12,14,28H,9,11H2,1-3H3,(H,26,27)/b17-4+,25-12?/t14-,23+/m0/s1

InChI Key

UYRWZANUXPUEPQ-OWNLDCJBSA-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
1326.0 Log mg/kg [750:2400]	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
CEDs000505	Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.	Electrical & Electronic Equipment	PubChem
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000516	Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.	Electrical & Electronic Equipment	PubChem
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	PubChem
CEDs000525	Line Transmission Systems?Line Transmission Systems, commonly used for the distribution of electrical energy, can be a source of synthetic chemical contamination through the insulation materials and coatings utilized in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	PubChem
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	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

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	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.42 Statistical Significance 0.1273 Supporting Reference Compounds 406 E-value 991.176
Click to view 3D structure	Acetylcholinesterase	P04058	Torpedo californica	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.42 Statistical Significance 0.0177 Supporting Reference Compounds 30 E-value 138.105
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.242 Low confidence Statistical Significance 0.3067 Supporting Reference Compounds 425 E-value 2387.4
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.236 Low confidence Statistical Significance 0.2181 Supporting Reference Compounds 205 E-value 1698.28
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.242 Low confidence Statistical Significance 0.0855 Supporting Reference Compounds 104 E-value 665.299
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.291 Low confidence Statistical Significance 0.3521 Supporting Reference Compounds 234 E-value 2740.76
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.291 Low confidence Statistical Significance 0.3264 Supporting Reference Compounds 206 E-value 2540.69
Click to view 3D structure	rRNA adenine N-6-methyltransferase	P02979	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 1 E-value 22.4984
Click to view 3D structure	23S rRNA methylase leader peptide	P10739	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 1 E-value 22.4984
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.291 Low confidence Statistical Significance 0.1707 Supporting Reference Compounds 58 E-value 1328.57
Click to view 3D structure	Acetylcholinesterase	P23795	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.291 Low confidence Statistical Significance 0.0816 Supporting Reference Compounds 50 E-value 635.639
Click to view 3D structure	Dedicator of cytokinesis protein 5	Q9H7D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0384 Supporting Reference Compounds 1 E-value 299.175
Click to view 3D structure	DNA topoisomerase 2	P41001	Plasmodium falciparum K1	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 0.0301 Supporting Reference Compounds 1 E-value 234.248
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.291 Low confidence Statistical Significance 0.2917 Supporting Reference Compounds 95 E-value 2270.71
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.231 Low confidence Statistical Significance 0.5711 Supporting Reference Compounds 332 E-value 4445.66
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.231 Low confidence Statistical Significance 0.6067 Supporting Reference Compounds 407 E-value 4723.42
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.218 Low confidence Statistical Significance 0.8804 Supporting Reference Compounds 955 E-value 6854.08
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 2	Q12851	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.224 Low confidence Statistical Significance 0.8568 Supporting Reference Compounds 657 E-value 6670.51
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.224 Low confidence Statistical Significance 0.8682 Supporting Reference Compounds 742 E-value 6759.02
Click to view 3D structure	Dual specificity protein phosphatase 3	P51452	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.198 Low confidence Statistical Significance 0.4133 Supporting Reference Compounds 147 E-value 3217.82
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.198 Low confidence Statistical Significance 0.58 Supporting Reference Compounds 343 E-value 4515.18
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.218 Low confidence Statistical Significance 0.7558 Supporting Reference Compounds 425 E-value 5884.08
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.202 Low confidence Statistical Significance 0.9038 Supporting Reference Compounds 1010 E-value 7036.25
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.196 Low confidence Statistical Significance 0.9347 Supporting Reference Compounds 1660 E-value 7276.72
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.218 Low confidence Statistical Significance 0.8957 Supporting Reference Compounds 1103 E-value 6972.72