6-(Dihydroxy-isobutyl)-thymine (CED0190792)

Record Information

Version

1.0

Creation Date

2026-04-05 11:28:15 UTC

Update Date

2026-04-13 21:44:29 UTC

Accession Number

CHEM100081

Identification

Common Name

6-(Dihydroxy-isobutyl)-thymine

Class

Small Molecule

Description

6-(Dihydroxy-isobutyl)-thymine is an organic compound with the formula C9H14N2O4. 6-(Dihydroxy-isobutyl)-thymine belongs to the pyrimidines and pyrimidine derivatives, a subclass of diazines within the organic compounds. This substance is categorized under the superclass of organoheterocyclic compounds. Regarding its occurrence, 6-(Dihydroxy-isobutyl)-thymine has been found in or released from two recorded sources: electrical and electronic equipment, specifically amplifiers and antennas. In terms of biological activity, the compound is associated with two recorded protein targets. It acts as an inhibitor/substrate of thymidine kinase (TK) and interacts with cytosolic thymidine kinase (TK1).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₄N₂O₄

Average Molecular Mass

Not Available

Monoisotopic Mass

214.095 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)

InChI Key

CLCPDSJUXHDRGX-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 GC-MS	Predicted GC-MS Spectrum	splash10-001i-2900000000-39a29f60381b3add163a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-0950000000-75070ad87cbb9c9bff79	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004j-1910000000-4a42283a3764b053fca3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kor-9400000000-f7bebfab8ff4c330b95d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-3690000000-b03abc8302aa5d87cc6e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-07c6-2910000000-8af76cb68bacb105fa9d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9800000000-9ba39bfe26f7b695c073	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
2726.0	Log mg/kg	[1500:4800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	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	Thiamine transporter ThiT	A2RI47	Lactococcus lactis subsp. cremoris (strain MG1363)	Predicted (SEA)	6.38364
Click to view 3D structure	Glutamate receptor 2	P19491	Rattus norvegicus	Predicted (SEA)	39.9366
Click to view 3D structure	Glutamate receptor 3	P19492	Rattus norvegicus	Predicted (SEA)	72.789
Click to view 3D structure	Glutamate receptor 2	P42262	Humans	Predicted (SEA)	97.7786
Click to view 3D structure	Dihydropyrimidine dehydrogenase [NADP(+)]	Q12882	Humans	Predicted (SEA)	1.79053
Click to view 3D structure	Glutamate receptor 4	P19493	Rattus norvegicus	Predicted (SEA)	59.6325
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	254.801
Click to view 3D structure	Glutamate receptor 1	P42261	Humans	Predicted (SEA)	187.617
Click to view 3D structure	Glutamate receptor 3	P42263	Humans	Predicted (SEA)	33.553
Click to view 3D structure	Glutamate receptor 4	P48058	Humans	Predicted (SEA)	64.3035
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	102.683
Click to view 3D structure	DNA topoisomerase 3	P96583	Bacillus subtilis (strain 168)	Predicted (SEA)	37.6012
Click to view 3D structure	Glutamate receptor 1	P19490	Rattus norvegicus	Predicted (SEA)	430.818
Click to view 3D structure	Glutamate receptor ionotropic, NMDA 1	P35439	Rattus norvegicus	Predicted (SEA)	695.427
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	432.764
Click to view 3D structure	Krueppel-like factor 10	Q13118	Humans	Predicted (SEA)	653.7
Click to view 3D structure	D-amino-acid oxidase	P00371	Sus scrofa	Predicted (SEA)	985.493
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	7589.91
Click to view 3D structure	Glutamate receptor ionotropic, kainate 5	Q16478	Humans	Predicted (SEA)	237.207
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	7641.84
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	7630.31
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	7608.2
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	216.732
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	4940.86
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	7669.24