Fominoben (CED0039309)

Record Information

Version

1.0

Creation Date

2016-06-03 11:27:32 UTC

Update Date

2026-08-21 18:59:37 UTC

Accession Number

CHEM043935

Identification

Common Name

Fominoben

Class

Small Molecule

Description

Fominoben is an organic compound with the chemical formula C21H24ClN3O3 and an average molecular weight of 401.89 g/mol. Fominoben belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from 11 recorded sources. These sources include various types of electrical and electronic equipment, specifically antennas, conductors or conductive bodies characterised by the conductive materials, electric hearing aids, microphones, and power cables, among three additional categories. Additionally, fominoben is found in household cleaning and consumer products, including soap detergents, bleaching agents, and tobacco smoke filters.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
FOMINOBEN hydrochloride	ChEMBL
PB 89	ChEMBL
PB-89	MeSH
Noleptan	MeSH
VNC-3	MeSH

Chemical Formula

C₂₁H₂₄ClN₃O₃

Average Molecular Mass

401.887 g/mol

Monoisotopic Mass

401.151 g/mol

CAS Registry Number

18053-31-1

IUPAC Name

N-[3-chloro-2-({methyl[2-(morpholin-4-yl)-2-oxoethyl]amino}methyl)phenyl]benzenecarboximidic acid

Traditional Name

N-[3-chloro-2-({methyl[2-(morpholin-4-yl)-2-oxoethyl]amino}methyl)phenyl]benzenecarboximidic acid

SMILES

CN(CC(=O)N1CCOCC1)CC1=C(Cl)C=CC=C1N=C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)

InChI Key

KSNNEUZOAFRTDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
9-halo-steroid
Halo-steroid
Oxosteroid
Delta-1,4-steroid
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Ketone
Fluorohydrin
Halohydrin
Secondary alcohol
Cyclic ketone
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Organohalogen compound
Organofluoride
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.066 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.95	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.84	ChemAxon
pKa (Strongest Basic)	5.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.47 m³·mol⁻¹	ChemAxon
Polarizability	41.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f7c-1190400000-3dc93b17629dc88ee26e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052u-1590000000-da1a0d932c77ac13777e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-054o-9670000000-4564e302af14bd08c818	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1101900000-8f52751d3f4a10c3e8ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zp0-8953500000-b87bc802a44afd72941a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002o-9400000000-34f673e4d51c5927c11a	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
1460.0	Log mg/kg	[820:2600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
528	Microphones	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
651	Purses Money Bags Wallets	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	G-protein coupled receptor family C group 6 member A	Q8K4Z6	Mus musculus	Predicted (SEA)	0.700643
Click to view 3D structure	B1 bradykinin receptor	Q8HZP2	Macaca mulatta	Predicted (SEA)	12.2223
Click to view 3D structure	1-phosphatidylinositol phosphodiesterase	P14262	Bacillus cereus	Predicted (SEA)	35.4992
Click to view 3D structure	Procollagen-lysine,2-oxoglutarate 5-dioxygenase 1	Q02809	Humans	Predicted (SEA)	59.4768
Click to view 3D structure	Multifunctional procollagen lysine hydroxylase and glycosyltransferase LH3	O60568	Humans	Predicted (SEA)	59.4768
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	529.53
Click to view 3D structure	Leukotriene A-4 hydrolase	P09960	Humans	Predicted (SEA)	249.273
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	3629.64
Click to view 3D structure	Thymidylate synthase	P04818	Humans	Predicted (SEA)	37.5233
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	2983.88
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	1403.31
Click to view 3D structure	Urotensin-2 receptor	Q9UKP6	Humans	Predicted (SEA)	170.023
Click to view 3D structure	Serine/threonine-protein kinase/endoribonuclease IRE1	Q9EQY0	Mus musculus	Predicted (SEA)	8.56341
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	578.42
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	3958.79
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	1658.03
Click to view 3D structure	Chemokine receptor	Q9MYJ9	Oryctolagus cuniculus	Predicted (SEA)	113.115
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	4263.96
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	2531.81
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	2952.9
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	183.646
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	3219.14
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	3136.23
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	563.628
Click to view 3D structure	Prostaglandin-H2 D-isomerase	O09114	Mus musculus	Predicted (SEA)	55.1172