Remdesivir (CED0001749)

Record Information

Version

1.0

Creation Date

2026-04-14 19:55:05 UTC

Update Date

2026-08-22 07:38:40 UTC

SynCED ID

CED0001749

Secondary Accession Numbers

CHEM132495

Identification

Common Name

Remdesivir

Class

Small Molecule

Description

Remdesivir (C27H35N6O8P) belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 602.59 g/mol, Remdesivir is a heavy molecule. It functions as a biological prodrug (PMC8243632). This compound is found in healthcare, pharmaceuticals & veterinary products as an antiviral, as well as in household cleaning & consumer products such as tobacco pipes. The recorded route of exposure is intravenous. At the molecular level, Remdesivir targets two proteins, acting as an inhibitor of RNA-directed RNA polymerase L and Replicase polyprotein 1ab (rep). In terms of health effects, it is used as a treatment for hepatitis C (PMC7500088), Ebola virus disease (PMC7865374), and COVID-19 (PMC10132167, PMC11783492, PMC7589738, PMC9340490, PMC9369763, PMC9380879). Additionally, it has a therapeutic effect on COVID-19 (PMC7381292).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₃₅N₆O₈P

Average Molecular Mass

602.585 g/mol

Monoisotopic Mass

602.225 g/mol

CAS Registry Number

1809249-37-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1

InChI Key

RWWYLEGWBNMMLJ-YSOARWBDSA-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

prodrug (PMC8243632 )?

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	splash10-0ue9-4169243000-7f52b09d5cf540f241c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-0393201000-c3ac56b9d4242a844e08	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9040001000-1903ea2b31533ee470fc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1100139000-d8e84c389e09291844fd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-1000900000-3809b6beca8a3880eb73	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-8922210000-523cd23de4e5a3299d63	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1793.0 Log mg/kg [1000:3200]	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
COVID-19?	is_treatment_for	Not Available	PMC10132167 , PMC11783492 , PMC7589738 , PMC9340490 , PMC9369763 , PMC9380879
COVID-19?	has_therapeutic_effect_on	Not Available	PMC7381292
Ebola virus disease?	is_treatment_for	Not Available	PMC7865374
hepatitis C?A viral infectious disease that results in inflammation. located in liver, has material basis in Hepatitis C virus, which is transmitted by blood from an infected person enters the body of an uninfected person. The infection has symptom fever, has symptom fatigue, has symptom loss of appetite, has symptom nausea, has symptom vomiting, has symptom abdominal pain, has symptom clay-colored bowel movements, has symptom joint pain, and has symptom jaundice. (DO)	is_treatment_for	Not Available	PMC7500088

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
CEDs000351	Antivirals?Antivirals are synthetic chemicals designed to inhibit the replication of viruses and are widely used in the treatment of viral infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
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	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
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	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
CEDs000566	Tobacco Pipes?Tobacco pipes, often made from materials such as plastic, wood, or metal, can serve as sources of synthetic chemical contamination due to the residues left by tobacco products.	Household cleaning & consumer products	Not Available
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	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
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	Not Available
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	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
CEDs000631	Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.	Textiles, leather & furnishings	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
CEDs000669	PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.	Fire suppression systems & agents	Not Available
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	Not Available
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	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
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

3 pathwaysPathway Source: PathBank

Remdesivir Action Pathway

Remdesivir Drug Metabolism Action Pathway

Remdesivir Predicted Metabolism Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	NS5	A0A143MHK7	Zika virus	Predicted (SEA)	Prediction Confidence Score 0.397 Applicability Domain 1.0 Statistical Significance 5.50e-04 Supporting Reference Compounds 10 E-value 4.28171
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 1.0 Statistical Significance 0.0069 Supporting Reference Compounds 215 E-value 53.8717
Click to view 3D structure	DNA-directed RNA polymerase, mitochondrial	O00411	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.303 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Salicyl-AMP ligase / salicyl-S-ArCP synthetase	P71716	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.254 Low confidence Statistical Significance 0.0055 Supporting Reference Compounds 2 E-value 43.1285
Click to view 3D structure	Pyochelin synthase PchD	Q9HWG3	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.246 Low confidence Statistical Significance 0.0059 Supporting Reference Compounds 1 E-value 45.6975
Click to view 3D structure	Anthranilate--CoA ligase	Q9I4X3	Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 /JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.246 Low confidence Statistical Significance 0.0058 Supporting Reference Compounds 2 E-value 45.1525
Click to view 3D structure	Glutamine--tRNA ligase	P00962	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 0.0058 Supporting Reference Compounds 1 E-value 45.1525
Click to view 3D structure	Adenylate kinase 2, mitochondrial	P29410	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.245 Low confidence Statistical Significance 0.006 Supporting Reference Compounds 3 E-value 46.7874
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.358 Statistical Significance 0.7554 Supporting Reference Compounds 1538 E-value 5880.57
Click to view 3D structure	Ectonucleoside triphosphate diphosphohydrolase 1	O18956	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 0.0044 Supporting Reference Compounds 1 E-value 34.2537
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.237 Low confidence Statistical Significance 0.0188 Supporting Reference Compounds 44 E-value 146.746
Click to view 3D structure	P2X purinoceptor 3	P56373	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.242 Low confidence Statistical Significance 0.0314 Supporting Reference Compounds 51 E-value 244.524
Click to view 3D structure	GTP:AMP phosphotransferase AK3, mitochondrial	P29411	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 0.0065 Supporting Reference Compounds 2 E-value 50.4463
Click to view 3D structure	P2X purinoceptor 1	P51575	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.242 Low confidence Statistical Significance 0.0229 Supporting Reference Compounds 35 E-value 178.586
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.233 Low confidence Statistical Significance 0.0339 Supporting Reference Compounds 42 E-value 263.597
Click to view 3D structure	P2Y purinoceptor 11	Q96G91	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.242 Low confidence Statistical Significance 0.0073 Supporting Reference Compounds 13 E-value 56.9078
Click to view 3D structure	5'-nucleotidase	P21589	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.236 Low confidence Statistical Significance 0.0079 Supporting Reference Compounds 26 E-value 61.8901
Click to view 3D structure	S-adenosylmethionine synthase isoform type-2	P18298	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.225 Low confidence Statistical Significance 0.0065 Supporting Reference Compounds 1 E-value 50.2906
Click to view 3D structure	P2Y purinoceptor 1	P49652	Meleagris gallopavo	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.233 Low confidence Statistical Significance 0.0076 Supporting Reference Compounds 19 E-value 59.2433
Click to view 3D structure	Heat shock cognate 71 kDa protein	P19120	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.224 Low confidence Statistical Significance 0.0068 Supporting Reference Compounds 1 E-value 53.2489
Click to view 3D structure	Sensor protein kinase WalK	Q9RDT3	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.224 Low confidence Statistical Significance 0.0068 Supporting Reference Compounds 1 E-value 53.2489
Click to view 3D structure	P2X purinoceptor 4	Q99571	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.242 Low confidence Statistical Significance 0.0249 Supporting Reference Compounds 32 E-value 194.078
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	O00329	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.232 Low confidence Statistical Significance 0.3704 Supporting Reference Compounds 459 E-value 2883.38
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.238 Low confidence Statistical Significance 0.6516 Supporting Reference Compounds 1158 E-value 5072.73
Click to view 3D structure	Inosine-5'-monophosphate dehydrogenase 2	P24547	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.227 Low confidence Statistical Significance 0.006 Supporting Reference Compounds 3 E-value 47.0988