carbamoylcarbamic acid (CED0000158)

Record Information

Version

1.0

Creation Date

2016-06-03 13:18:43 UTC

Update Date

2026-08-22 09:43:08 UTC

Accession Number

CHEM045462

Identification

Common Name

carbamoylcarbamic acid

Class

Small Molecule

Description

Carbamoylcarbamic acid is an organic compound with the chemical formula C2H4N2O3 and an average molecular weight of 104.06 g/mol. Carbamoylcarbamic acid belongs to the ureas, a subclass of organic carbonic acids and derivatives within the organic compounds. This substance is identified in four recorded sources. These sources include electrical and electronic equipment, specifically antennas, as well as building and construction materials such as ceilings, floors, and roofs.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Allophanate	ChEBI
Urea-1-carboxylate	ChEBI
Urea-1-carboxylic acid	Generator
Allophanic acid	ChEBI, KEGG

Chemical Formula

C₂H₄N₂O₃

Average Molecular Mass

104.065 g/mol

Monoisotopic Mass

104.022 g/mol

CAS Registry Number

625-78-5

IUPAC Name

carbamoylcarbamic acid

Traditional Name

allophanic acid

SMILES

NC(=O)NC(O)=O

InChI Identifier

InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)

InChI Key

AVWRKZWQTYIKIY-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
Carbamic acid derivative
Carbamic acid
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:9889 )

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	72 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-0.9	ChemAxon
logS	-0.16	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-9.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	19.56 m³·mol⁻¹	ChemAxon
Polarizability	8.04 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 GC-MS	Predicted GC-MS Spectrum	splash10-01ox-9100000000-0724ea3ce82d201899c4	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fr-9500000000-4e92f953c3aa401069b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-9000000000-f585074d1e588e478696	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-525d0d18e1d3412ce15b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-52e52d412769cc7c1923	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-1ef4adb6133c8bdb0c46	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-bbc623b118d928b4b1c0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-9100000000-fab864408ccb1a3980df	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-9000000000-f1234afeef0a85f7ecd2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-fd9f25340762315b4515	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-c67e19841c65a59cb07b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-e5203e83944f64f6c8ca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-90726b17dc36e29c5299	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, H₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, H₂O, 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
2687.0	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
495	Ceilings	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
499	Roofs	Building & Construction	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	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	2.10193
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	10.5875
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	7.78492
Click to view 3D structure	4-aminobutyrate aminotransferase, mitochondrial	P80147	Sus scrofa	Predicted (SEA)	1.32344
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	4012.89
Click to view 3D structure	Fumarate hydratase, mitochondrial	P10173	Sus scrofa	Predicted (SEA)	1.40129
Click to view 3D structure	Aryl-hydrocarbon-interacting protein-like 1	Q9NZN9	Humans	Predicted (SEA)	30.8283
Click to view 3D structure	Lysine-specific demethylase 5C	P41229	Humans	Predicted (SEA)	1676.87
Click to view 3D structure	Urokinase-type plasminogen activator	P00749	Humans	Predicted (SEA)	3540.19
Click to view 3D structure	Nitric oxide synthase, inducible	P35228	Humans	Predicted (SEA)	783.163
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit rho-1	P24046	Humans	Predicted (SEA)	6.15009
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	7236.79
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	383.563
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	5328.31
Click to view 3D structure	Inhibitor of nuclear factor kappa-B kinase subunit beta	O14920	Humans	Predicted (SEA)	6684.52
Click to view 3D structure	Glutamate transporter homolog	O59010	Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)	Predicted (SEA)	32.7745
Click to view 3D structure	Metabotropic glutamate receptor 3	P31422	Rattus norvegicus	Predicted (SEA)	1539.55
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	1664.57
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	544.01
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	236.973
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	55.5065
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	21.4864
Click to view 3D structure	Metabotropic glutamate receptor 1	Q13255	Humans	Predicted (SEA)	3230.98
Click to view 3D structure	Protective antigen	P13423	Bacillus anthracis	Predicted (SEA)	513.493
Click to view 3D structure	3-hydroxyanthranilate 3,4-dioxygenase	P46952	Humans	Predicted (SEA)	51.0691