Urea, N,N''-methylenebis- (CED0132740)

Record Information

Version

1.0

Creation Date

2016-05-19 03:15:31 UTC

Update Date

2026-08-22 13:49:17 UTC

Accession Number

CHEM010033

Identification

Common Name

Urea, N,N''-methylenebis-

Class

Small Molecule

Description

Urea, N,N''-methylenebis- is an organic compound with the formula C3H8N4O2 and an average molecular weight of 132.12 g/mol. Urea, N,N''-methylenebis- belongs to the ureas, a subclass of organic carbonic acids and derivatives within the organic compounds. This substance is recorded as being found in or released from electrical and electronic equipment, specifically electric switches.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N,N''-methanediyldiurea	ChEBI
N,N''-methylenebis(urea)	ChEBI
NH2-CO-NH-CH2-NH-CO-NH2	ChEBI

Chemical Formula

C₃H₈N₄O₂

Average Molecular Mass

132.123 g/mol

Monoisotopic Mass

132.065 g/mol

CAS Registry Number

13547-17-6

IUPAC Name

N-{[(C-hydroxycarbonimidoyl)amino]methyl}carbamimidic acid

Traditional Name

methylenediurea

SMILES

OC(=N)NCNC(O)=N

InChI Identifier

InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)

InChI Key

KQVLODRFGIKJHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

Ureas

Alternative Parents

Substituents

Urea
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ureas (CHEBI:10790 )
a small molecule (METHYLENEDIUREA )

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	1.24 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	15.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	112.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.79 m³·mol⁻¹	ChemAxon
Polarizability	11.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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	splash10-001i-5900000000-01f4fdd292f125047c6f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0005-9000000000-57ececa79976fa567c62	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-9000000000-a0487058be5542a5336e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001c-9200000000-37446327ceedaab5d690	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052n-9000000000-e37b3891cf9d2729e00e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-f13c05623253ce9e04d2	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
3795.0	Log mg/kg	[2100:6700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
517	Electric Switches	Electrical & Electronic Equipment	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
657	Surface Finishing Of Leather	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	Isopentenyl-diphosphate Delta-isomerase	Q46822	Escherichia coli (strain K12)	Predicted (SEA)	1.79053
Click to view 3D structure	Deoxyhypusine synthase	Q9GSW0	Plasmodium falciparum	Predicted (SEA)	12.7673
Click to view 3D structure	Nitric oxide synthase, inducible	P35228	Humans	Predicted (SEA)	85.6341
Click to view 3D structure	Putative agmatine deiminase	Q8DW17	Streptococcus mutans serotype c (strain ATCC 700610 / UA159)	Predicted (SEA)	4.20386
Click to view 3D structure	Nitric oxide synthase, inducible	P29477	Mus musculus	Predicted (SEA)	244.213
Click to view 3D structure	Polyamine oxidase 1	O64411	Zea mays	Predicted (SEA)	8.64126
Click to view 3D structure	Nitric oxide synthase 1	P29475	Humans	Predicted (SEA)	1262.09
Click to view 3D structure	Deoxyhypusine synthase	Q6AY53	Rattus norvegicus	Predicted (SEA)	14.1686
Click to view 3D structure	Nitric oxide synthase 1	P29476	Rattus norvegicus	Predicted (SEA)	850.97
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	8.95266
Click to view 3D structure	Methionine--tRNA ligase	A0A3N3ZFK4	Enterococcus faecalis	Predicted (SEA)	199.06
Click to view 3D structure	Methionine--tRNA ligase	P67578	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	199.06
Click to view 3D structure	Lysine-specific demethylase 5C	P41229	Humans	Predicted (SEA)	4905.9
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	5558.59
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	7681.38
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	4858.1
Click to view 3D structure	Arginase-2, mitochondrial	P78540	Humans	Predicted (SEA)	58.3091
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	7631.64
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	3609.09
Click to view 3D structure	Arginase-1	Q2KJ64	Bos taurus	Predicted (SEA)	64.8484
Click to view 3D structure	Arginase-1	P05089	Humans	Predicted (SEA)	93.5748
Click to view 3D structure	Prolyl 4-hydroxylase subunit alpha-1	P54001	Rattus norvegicus	Predicted (SEA)	184.113
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7769.82
Click to view 3D structure	Nitric oxide synthase 3	P29474	Humans	Predicted (SEA)	5624.29
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	7660.52