Irbesartan (CED0002912)

Record Information

Version

1.0

Creation Date

2016-05-22 03:42:03 UTC

Update Date

2026-08-22 05:11:41 UTC

SynCED ID

CED0002912

Secondary Accession Numbers

CHEM016740

Identification

Common Name

Irbesartan

Class

Small Molecule

Description

Irbesartan is an organic compound with the chemical formula C25H28N6O and an average molecular weight of 428.53 g/mol. Irbesartan belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. The compound is associated with two recorded protein targets, acting as an antagonist or other unknown of the Type-1 angiotensin II receptor (AGTR1) and the transcription factor Jun (JUN). It is used within healthcare, pharmaceuticals, and veterinary products as an angiotensin ii receptor blocker (arb). Irbesartan has been found in or released from 11 recorded sources. These include drinking water and water supply, as well as food preservation in food, food processing, and cookware. It is also associated with household cleaning and consumer products, specifically tobacco smoke filters, non electric simulated smoking devices, cigar cigarettes, and other smoking requisites. Additionally, it is linked to electrical and electronic equipment, including electrodes, radio transmission systems, antennas, and electrically stimulated smoking devices. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one	ChEBI
Avapro	ChEBI
BMS 186295	ChEBI
Aprovel	HMDB
2-N-Butyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1,3-diazaspiro(4,4)non-1-en-4-one	HMDB
Karvea	HMDB

Chemical Formula

C₂₅H₂₈N₆O

Average Molecular Mass

428.529 g/mol

Monoisotopic Mass

428.232 g/mol

CAS Registry Number

138402-11-6

IUPAC Name

2-butyl-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-diazaspiro[4.4]non-1-en-4-one

Traditional Name

irbesartan

SMILES

CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

InChI Identifier

InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)

InChI Key

YOSHYTLCDANDAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenyltetrazole
Alpha-amino acid or derivatives
Imidazolinone
Azole
2-imidazoline
Heteroaromatic compound
Tetrazole
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

azaspiro compound (CHEBI:5959 )
biphenylyltetrazole (CHEBI:5959 )

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

antihypertensive agent (PMC7304871 , PMC7112026 )?

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	0.0088 g/L	ALOGPS
logP	4.51	ALOGPS
logP	5.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.4	ChemAxon
pKa (Strongest Basic)	4.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.72 m³·mol⁻¹	ChemAxon
Polarizability	47.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-003s-4369200000-becba9ffa9e272aa32e5	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-056r-0361900000-10d459e7561fdaacc9d4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-b6619e18dca63147588d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004l-0801900000-b884691a3577ffab749f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-130056acf88b6caed131	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-97919ed4377a869dc8cc	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-55cf0ae2c686af5c38e3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0007-0908000000-0c994ee86857e7d63e48	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-b610a12a9852ff1a11c1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900100000-c9024d0b00a0ec781fa2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-cb54b7c0917d67313110	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-4e0d1ebbc0609ecaa59d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-ec0fc575bb22a99c258d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0900000000-f1f0658a24e5097674e0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-12da76073bae1768b7e2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-cce4e6a8c5bbaa66c902	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-c7202e4de31fc762cf2d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-ad31324f1b1a0e9be0b8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-2301c02c521c3dab9c79	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0900000000-8b6e9e772c5af1365e87	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0007-0908000000-97706153fba817a654e4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-002f-0900400000-f9f11306595c7a9de207	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a6r-0180900000-009718baea4be3419b76	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0190000000-97e745948e54828d3cb9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0190000000-da94b482f79a90e5784c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0590000000-122d562d8d5352dd2a88	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0290100000-e3c8e0950f0290ccefdc	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-61da6c552b6d170d8283	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0290100000-0e7bf8c50467ae6a7604	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0290000000-21c875faccf2cb3a15b3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0490000000-e7c75f4866b7b9f0d0e8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a59-1960000000-a6601ea10b0fe87e6c0a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a5c-0920000000-d7f5d3920f8586eac33f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-57215a52cacf3c9ede5c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0290100000-29a34a51d9b42976905f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0290000000-e6e7f5d1e696ec43651d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1690000000-217de4040066a20fd367	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a59-1950000000-ac722925e6b2aa2930fb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a5c-0930000000-0b8d8a97e3db30de0e21	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0290100000-ee3d21bc8110bf939cdd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a59-2791700000-a5bc1c8b020f7731fb1e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-056r-0361900000-10d459e7561fdaacc9d4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a6r-0490500000-2693358cc0b819b773a5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-588a5517eda18645f046	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0290100000-c99346c3b92a9106dca1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-2a8675309c74f01b1811	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-ad31324f1b1a0e9be0b8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-4e0d1ebbc0609ecaa59d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0007-0908000000-cd9c0ab5fdb0ce8661ec	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0007-0908000000-90a15b57c645ad92e9d3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-17e6ec033cbf17d20ef9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-cb54b7c0917d67313110	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-002f-0900400000-d0ebbafa3dd58e26a0f9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-b610a12a9852ff1a11c1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0490000000-2b94b447a92dcd585959	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0190000000-0999f04b255798ae2a45	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-1900000000-face82489ac59725acc3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0901200000-a694651f5ba0a7f95528	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0100900000-4d4089cd53564da5ff9a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004l-0903800000-f16e128f9c7f1c1d5842	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a6r-0180900000-6ce7c7e5832a4bab48c7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-97919ed4377a869dc8cc	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-55cf0ae2c686af5c38e3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0190000000-97e745948e54828d3cb9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0390000000-fad2895ef2201236756d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900000000-130056acf88b6caed131	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004l-0801900000-b884691a3577ffab749f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0190000000-a864cfa4fc846140b982	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-b6619e18dca63147588d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a6r-0170900000-1bc4ec66ceb118091512	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0190000000-2824cd69c2808e511f8a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0030900000-fadd8979ba01225afbb6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1590000000-5754ab3a1c53bb51fce3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-5f73d85231d44e4c6a69	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4j-0691400000-638b851887cce8c5515d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0390300000-31428f026ab94f0ebafd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0590000000-4952b44ec15d2926235c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0290000000-79e38477b6ae2fe52c9c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0190100000-f49d7bdf41c7235b356d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a6r-0390500000-799c80a97a270713c2b4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0900100000-1a82ccb7fd2757dda749	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0290100000-02009500029d96545dff	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0190100000-fa3ffdaf6fa20251ca5b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0490000000-88ebda0251140425b6eb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-b11c9ef1135be8ee370c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0290000000-14dece5fb6963ac76ffb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0490000000-46322765de5e69e5146e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0031900000-17809285e0a3b4dd1e06	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003b-3498400000-cd1509ce49c60cd950e1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001r-9270000000-90cfedba054108dd4631	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0400900000-841b2c08c5c0ba645872	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-1912600000-08a0ed3935f141804219	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000x-4900000000-9cee06a170bc51b2daf4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0010900000-fa529c776004f8c6337d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-0090100000-17bf51c6ccbb09f96969	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2493100000-2872b606ab36d4d50070	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000900000-a4d814a26e93bc9d6eb4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-2304900000-d26f437991e6055b6a0d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1901000000-b4b8c44a9d2da1fb517d	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
971.0 Log mg/kg [550:1700]	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
hypertension	Not Available	Not Available	A disorder characterized by a pathological increase in blood pressure; a repeatedly elevation in the blood pressure exceeding 140 over 90 mm Hg. (NCI CTCAE)	PMC7175553 , PMC12030910
kidney disease	Not Available	Not Available	A urinary system disease that is located in the kidney. (DO)	PMC7175553
dizziness	Associated With?	Not Available	A sensation of lightheadedness, unsteadiness, turning, spinning or rocking.	PMC5406448
diabetes mellitus	Not Available	Not Available	A glucose metabolism disease characterized by chronic hyperglycaemia with disturbances of carbohydrate, fat and protein metabolism resulting from defects in insulin secretion, insulin action, or both. (DO)	PMC7175553
pneumonia	Not Available	Not Available	A lung disease that involves lung parenchyma or alveolar inflammation and abnormal alveolar filling with fluid (consolidation and exudation). It results from a variety of causes including infection with bacteria, viruses, fungi or parasites, and chemical or physical injury to the lungs. It is accompanied by fever, chills, cough, and difficulty in breathing. (DO)	PMC8074527
atrial fibrillation	Not Available	Not Available	Atrial fibrillation (also called AFib) is an irregular and often rapid heart rate (arrhythmia) that occurs when the two upper chambers of the heart experience chaotic electrical signals. The result is a fast and irregular heart rhythm. The heart rate in atrial fibrillation may range from 100 to 175 beats a minute. Symptoms of Afib include general fatigue, rapid heartbeat, dizziness, weakness, sweating, shortness of breath. Afib can lead to blood clots, stroke, heart failure and other heart-related complications. More specifically, AFib doubles the risk of heart-related deaths and is associated with a 5-fold increased risk for stroke. AFib is found in about 1% of the population.	PMC7175553
essential hypertension	Not Available	Not Available	A hypertension with no known cause. It is the most common type of hypertension. (DO)	PMC7524081
Mortality	Not Available	Not Available	Not Available	PMC8074527
Sepsis	Not Available	Not Available	Not Available	PMC8074527
diabetic kidney disease	Not Available	Not Available	Not Available	PMC10218980
Moderate albuminuria	Not Available	Not Available	Not Available	PMC7175553
resistant hypertension	Not Available	Not Available	Not Available	PMC7524081
Isolated systolic hypertension	Not Available	Not Available	Not Available	PMC5406448

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000013	Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.	Agriculture & land management	PMC10927905
CEDs000050	Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.	Aquatic systems & sediments	PMC12030910
CEDs000051	Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.	Aquatic systems & sediments	PMC12030910 , PMC12030910
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000296	Angiotensin ii receptor blockers (arbs)?Angiotensin II receptor blockers (ARBs) are a class of medications primarily used to manage hypertension and heart failure by inhibiting the effects of angiotensin II, a hormone that constricts blood vessels.	Healthcare, pharmaceuticals & veterinary products	Not Available
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
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	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
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	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
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000560	Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.	Household cleaning & consumer products	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	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
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	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
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	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
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
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	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	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
CEDs01117	Pharmaceutical Samples	Healthcare, pharmaceuticals & veterinary products	PMC13217482 , PMC13217482
CEDs02266	River Samples	Aquatic systems & sediments	PMC8405475
CEDs03009	Waste Water	Wastewater, sanitation & biosolids	PMC12080242 , PMC12845719
CEDs03037	WWTP effluents	Wastewater, sanitation & biosolids	PMC8405475
CEDs03065	Wastewater Treatment Facilities	Wastewater, sanitation & biosolids	PMC8874687

Pathways

4 pathwaysPathway Source: PathBank

Irbesartan Action Pathway

Irbesartan Angiotensin blocker Action Pathway

Irbesartan Drug Metabolism Action Pathway

Irbesartan Predicted Metabolism Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Type-1 angiotensin II receptor B	P29089	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.635 Applicability Domain 0.738 Statistical Significance 6.00e-05 Supporting Reference Compounds 29 E-value 0.467095
Click to view 3D structure	Type-1 angiotensin II receptor	P30556	Humans	Predicted (SEA)	Prediction Confidence Score 0.604 Applicability Domain 0.738 Statistical Significance 2.10e-04 Supporting Reference Compounds 141 E-value 1.63483
Click to view 3D structure	Type-1 angiotensin II receptor A	P25095	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.537 Applicability Domain 0.738 Statistical Significance 2.00e-04 Supporting Reference Compounds 24 E-value 1.55698
Click to view 3D structure	Type-1 angiotensin II receptor	P34976	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.522 Applicability Domain 0.574 Statistical Significance 7.00e-04 Supporting Reference Compounds 28 E-value 5.44945
Click to view 3D structure	Leukotriene B4 receptor 2	Q9NPC1	Humans	Predicted (SEA)	Prediction Confidence Score 0.488 Applicability Domain 0.738 Statistical Significance 6.00e-05 Supporting Reference Compounds 10 E-value 0.467095
Click to view 3D structure	Type-1 angiotensin II receptor	P25104	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.481 Applicability Domain 0.514 Statistical Significance 6.40e-04 Supporting Reference Compounds 16 E-value 4.98235
Click to view 3D structure	Endothelin-1 receptor	P25101	Humans	Predicted (SEA)	Prediction Confidence Score 0.441 Applicability Domain 0.738 Statistical Significance 0.0016 Supporting Reference Compounds 51 E-value 12.6894
Click to view 3D structure	Type-2 angiotensin II receptor	P50052	Humans	Predicted (SEA)	Prediction Confidence Score 0.438 Applicability Domain 0.539 Statistical Significance 0.0014 Supporting Reference Compounds 36 E-value 10.6653
Click to view 3D structure	Type-2 angiotensin II receptor	P35351	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.436 Applicability Domain 0.467 Statistical Significance 0.0011 Supporting Reference Compounds 27 E-value 8.56341
Click to view 3D structure	Angiotensinogen	P01015	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.435 Applicability Domain 0.476 Statistical Significance 5.50e-04 Supporting Reference Compounds 4 E-value 4.28171
Click to view 3D structure	Growth hormone secretagogue receptor type 1	Q95254	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.414 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.369 Applicability Domain 0.738 Statistical Significance 7.00e-04 Supporting Reference Compounds 104 E-value 5.44945
Click to view 3D structure	Type-1 angiotensin II receptor	Q9WV26	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.392 Statistical Significance 6.80e-04 Supporting Reference Compounds 5 E-value 5.29375
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.647 Statistical Significance 0.0374 Supporting Reference Compounds 406 E-value 290.923
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.647 Statistical Significance 0.0258 Supporting Reference Compounds 206 E-value 201.085
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.647 Statistical Significance 0.0143 Supporting Reference Compounds 95 E-value 111.636
Click to view 3D structure	Complement component 3a receptor 1, isoform CRA_a	A8K2H7	Homo sapiens	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.291 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 1 E-value 17.9053
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.346 Statistical Significance 0.1814 Supporting Reference Compounds 1245 E-value 1411.87
Click to view 3D structure	Angiotensinogen	P01019	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.305 Statistical Significance 9.70e-04 Supporting Reference Compounds 2 E-value 7.55137
Click to view 3D structure	Class I phosphodiesterase PDEB1	Q6S996	Leishmania major	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.277 Low confidence Statistical Significance 5.60e-04 Supporting Reference Compounds 1 E-value 4.35956
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.357 Statistical Significance 0.0049 Supporting Reference Compounds 82 E-value 38.0683
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.318 Statistical Significance 0.008 Supporting Reference Compounds 108 E-value 62.3572
Click to view 3D structure	Solute carrier organic anion transporter family member 1B3	Q9NPD5	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.357 Statistical Significance 0.004 Supporting Reference Compounds 51 E-value 31.0618
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.357 Statistical Significance 0.047 Supporting Reference Compounds 192 E-value 366.281
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.338 Statistical Significance 0.2197 Supporting Reference Compounds 825 E-value 1710.11
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Known	Not Available

Concentrations

Status	Value	Unit	Sample Location	Reference
Detected and Semi Quantified	2700	ng/L	Bussigny-prés-Lausanne	24417318
Detected and Semi Quantified	2400	ng/L	Hallau,Klettgau	24417318
Detected and Semi Quantified	2600	ng/L	Vernier,Aïre	24417318
Detected and Semi Quantified	1400	ng/L	Affoltern,Zwillikon	24417318