1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole (CED0025362)

Record Information

Version

1.0

Creation Date

2026-03-25 19:30:33 UTC

Update Date

2026-08-23 16:07:53 UTC

Accession Number

CHEM055840

Identification

Common Name

1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole

Class

Small Molecule

Description

1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole belongs to the imidazoles, a subclass of azoles within the organic compounds. This organoheterocyclic compound has the formula C6H9N3O4 and an average molecular weight of 187.16 g/mol. It is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (Antibiotics). Recorded exposure routes for this compound include inhalation and oral administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₉N₃O₄

Average Molecular Mass

187.155 g/mol

Monoisotopic Mass

187.059 g/mol

CAS Registry Number

4812-40-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

OCCN1C(CO)=NC=C1[N+]([O-])=O

InChI Identifier

InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2

InChI Key

AEHPOYAOLCAMIU-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	splash10-0a4i-3900000000-df52544b869551b70037	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	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
3561.0	Log mg/kg	[2000:6300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	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	Nitric oxide synthase 3	P70313	Mus musculus	Predicted (SEA)	40.0924
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	40.5594
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	4443.87
Click to view 3D structure	Pancreatic alpha-amylase	P00690	Sus scrofa	Predicted (SEA)	1.08989
Click to view 3D structure	Death-associated protein kinase 3	O43293	Humans	Predicted (SEA)	3941.19
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	4495.79
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	5126.6
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	887.325
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	4843.47
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	5232.09
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	5158.68
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	5583.42
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	4940.47
Click to view 3D structure	Serine/threonine-protein kinase PLK3	Q9H4B4	Humans	Predicted (SEA)	4533.71
Click to view 3D structure	Serine/threonine-protein kinase PAK 4	O96013	Humans	Predicted (SEA)	5061.52
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	5431.62
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	5117.19
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	5804.2
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	5407.87
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	5820.86
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	5019.87
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	5470.31
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	5084.1
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	5205.86
Click to view 3D structure	Insulin-like growth factor 1 receptor	P08069	Humans	Predicted (SEA)	5125.28