Compound vii (CED0001029)

Record Information

Version

1.0

Creation Date

2026-04-05 11:12:42 UTC

Update Date

2026-04-14 17:30:01 UTC

Accession Number

CHEM099838

Identification

Common Name

Compound vii

Class

Small Molecule

Description

Compound vii belongs to the phenol ethers, a class of benzenoids within the organic compounds. It has the chemical formula C18H21ClN2O3 and an average molecular weight of 348.83 g/mol. This compound is found in or released from four recorded sources, including electrical and electronic equipment such as electrodes and electric switches, food preservation within food, food processing and cookware, and perfumes within detergents and soaps in household cleaning and consumer products. Regarding its biological activity, it has one recorded protein target: genome polyprotein.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁ClN₂O₃

Average Molecular Mass

348.830 g/mol

Monoisotopic Mass

348.124 g/mol

CAS Registry Number

98033-68-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2)C2=NCCO2)=C1

InChI Identifier

InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3

InChI Key

FCSKOFQQCWLGMV-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0319000000-d9cec70d676ac518b36a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0k92-1956000000-c13668bcbd717984ddba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f7k-5910000000-2551cf9fe45bd8c60e6c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-2409000000-35544be54f3f4f1841c6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-6906000000-3ec89840226adea34d17	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fvi-3900000000-f8adfd44f504fc074167	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
810.0	Log mg/kg	[460:1400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Sigma intracellular receptor 2	Q8VD00	Mus musculus	Predicted (SEA)	3.19182
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	2560.07
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	1672.05
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	2651.7
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	4634.21
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	4010.25
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	3153.05
Click to view 3D structure	Misshapen-like kinase 1	Q8N4C8	Humans	Predicted (SEA)	2321.7
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	3824.81
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	4226.51
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	3924.85
Click to view 3D structure	Insulin receptor	P06213	Humans	Predicted (SEA)	3555.37
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	3205.75
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	4646.04
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	4455.78
Click to view 3D structure	Serine/threonine-protein phosphatase 5	P53042	Rattus norvegicus	Predicted (SEA)	53.6381
Click to view 3D structure	Phosphatidylinositol 4-kinase beta	Q9UBF8	Humans	Predicted (SEA)	1410.71
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	1171.4
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	5906.65
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	4075.87
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	4136.99
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	3772.03
Click to view 3D structure	Macrophage colony-stimulating factor 1 receptor	P07333	Humans	Predicted (SEA)	4139.17
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	4911.74
Click to view 3D structure	VP1 capsid protein	Q7T664	Human rhinovirus sp.	Predicted (SEA)	1.94623