Hydroxymethyl urea (CED0003514)

Record Information

Version

1.0

Creation Date

2016-05-19 02:55:11 UTC

Update Date

2026-08-22 09:55:59 UTC

Accession Number

CHEM008923

Identification

Common Name

Hydroxymethyl urea

Class

Small Molecule

Description

Hydroxymethyl urea is an organic compound with the chemical formula C2H6N2O2 and an average molecular weight of 90.08 g/mol. Hydroxymethyl urea belongs to the carboximidic acids, a subclass of carboximidic acids and derivatives within the organic compounds. This compound is found in or released from seven recorded sources. Within household cleaning and consumer products, it is associated with soap detergents, bleaching agents, and perfumes within detergents and soaps. In the sector of electrical and electronic equipment, it is identified in hybrid capacitors and antennas. Additionally, it is found in building and construction materials, specifically tents or canopies, and is used in the processing of meats within food, food processing, and cookware.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(Hydroxymethyl)urea	ChEBI
Methylol urea	ChEBI
Methylolurea	ChEBI
mono(Hydroxymethyl)urea	ChEBI
Monomethylolurea	ChEBI
N-(Hydroxymethyl)urea	MeSH

Chemical Formula

C₂H₆N₂O₂

Average Molecular Mass

90.082 g/mol

Monoisotopic Mass

90.043 g/mol

CAS Registry Number

1000-82-4

IUPAC Name

[(C-hydroxycarbonimidoyl)amino]methanol

Traditional Name

(C-hydroxycarbonimidoylamino)methanol

SMILES

OCNC(O)=N

InChI Identifier

InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)

InChI Key

VGGLHLAESQEWCR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Isoureas

Alternative Parents

Substituents

Isourea
Carboximidamide
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ureas (CHEBI:16481 )
a small molecule (N-HYDROXYMETHYLUREA )

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	6.5 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	15.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	76.34 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	30.08 m³·mol⁻¹	ChemAxon
Polarizability	8.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-9000000000-bdc586a8cb3a45deb733	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ot-9000000000-73904f21eff711769f2d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-cbbbdcc88f19b2f7bf8d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-9aeee60a60193c2ebcf0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-054n-9000000000-8658259d6cf3b128261f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-9000000000-fe541998dc3973902016	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
4117.0	Log mg/kg	[2300:7300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
645	Inorganic Fibres	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	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	Deoxyhypusine synthase	Q9GSW0	Plasmodium falciparum	Predicted (SEA)	14.5578
Click to view 3D structure	Nitric oxide synthase, inducible	P35228	Humans	Predicted (SEA)	135.925
Click to view 3D structure	Putative agmatine deiminase	Q8DW17	Streptococcus mutans serotype c (strain ATCC 700610 / UA159)	Predicted (SEA)	4.67095
Click to view 3D structure	Nitric oxide synthase, inducible	P29477	Mus musculus	Predicted (SEA)	368.383
Click to view 3D structure	Polyamine oxidase 1	O64411	Zea mays	Predicted (SEA)	10.7432
Click to view 3D structure	Isopentenyl-diphosphate Delta-isomerase	Q46822	Escherichia coli (strain K12)	Predicted (SEA)	9.57545
Click to view 3D structure	Nitric oxide synthase 1	P29475	Humans	Predicted (SEA)	1814.59
Click to view 3D structure	Nitric oxide synthase 1	P29476	Rattus norvegicus	Predicted (SEA)	1147.65
Click to view 3D structure	Deoxyhypusine synthase	Q6AY53	Rattus norvegicus	Predicted (SEA)	17.5161
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	12.923
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	3735.05
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	27.0137
Click to view 3D structure	Methionine--tRNA ligase	A0A3N3ZFK4	Enterococcus faecalis	Predicted (SEA)	242.033
Click to view 3D structure	Methionine--tRNA ligase	P67578	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	242.033
Click to view 3D structure	Lysine-specific demethylase 5C	P41229	Humans	Predicted (SEA)	4371.31
Click to view 3D structure	Prolyl 4-hydroxylase subunit alpha-1	P54001	Rattus norvegicus	Predicted (SEA)	51.614
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	7458.58
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	5766.6
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	537.782
Click to view 3D structure	Serine protease 1	P00762	Rattus norvegicus	Predicted (SEA)	887.87
Click to view 3D structure	Urokinase plasminogen activator surface receptor	P49616	Rattus norvegicus	Predicted (SEA)	887.87
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	7448.54
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	7574.65
Click to view 3D structure	Neprilysin	P08473	Humans	Predicted (SEA)	5407.41
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	7709.95