Urea, sulfate (2:1) (CED0004692)

Record Information

Version

1.0

Creation Date

2016-05-19 03:24:58 UTC

Update Date

2026-04-05 16:45:10 UTC

Accession Number

CHEM010593

Identification

Common Name

Urea, sulfate (2:1)

Class

Small Molecule

Description

Urea, sulfate (2:1) belongs to the organic sulfuric acids, a subclass of organic sulfuric acids and derivatives within the organic compounds. This compound has the chemical formula CH6N2O5S and an average molecular weight of 158.13 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Urea sulfuric acid	Generator
Urea sulphate	Generator
Urea sulphuric acid	Generator

Chemical Formula

CH₆N₂O₅S

Average Molecular Mass

158.130 g/mol

Monoisotopic Mass

158.000 g/mol

CAS Registry Number

17103-31-0

IUPAC Name

carbamimidic acid; sulfuric acid

Traditional Name

sulfuric acid; β-I-k

SMILES

NC(O)=N.OS(O)(=O)=O

InChI Identifier

InChI=1S/CH4N2O.H2O4S/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H2,1,2,3,4)

InChI Key

SSBRSHIQIANGKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic sulfuric acids. These are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Organic sulfuric acids

Direct Parent

Organic sulfuric acids

Alternative Parents

Substituents

Sulfuric acid
Urea
Carbonic acid derivative
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

Not Available

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	20.6 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-0.84	ChemAxon
logS	-0.68	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	13.77 m³·mol⁻¹	ChemAxon
Polarizability	6.51 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	splash10-0a4i-0900000000-81b56f56404442820ff5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-81b56f56404442820ff5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-81b56f56404442820ff5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-451b55cdb9ccfa1ed0d2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-451b55cdb9ccfa1ed0d2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-451b55cdb9ccfa1ed0d2	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

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
665	Fire Extinguishers	Fire suppression systems & agents	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)	0.544945
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	700.721
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	319.571
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	578.965
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	581.534
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	196.959
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	54.0274
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	60.8781
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	309.139
Click to view 3D structure	Aspartate-semialdehyde dehydrogenase	O25801	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	3.97031
Click to view 3D structure	Carbonic anhydrase	P40881	Methanosarcina thermophila	Predicted (SEA)	68.1181
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)	216.032
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	3745.17
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	239.853
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	4327.48
Click to view 3D structure	Deoxyhypusine synthase	Q6AY53	Rattus norvegicus	Predicted (SEA)	9.809
Click to view 3D structure	Carbonic anhydrase 2	P00921	Bos taurus	Predicted (SEA)	286.329
Click to view 3D structure	Carbonic anhydrase	P53615	Saccharomyces cerevisiae S288c	Predicted (SEA)	251.453
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	1112.54
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	1206.43
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	4345.7
Click to view 3D structure	Isopentenyl-diphosphate Delta-isomerase	Q46822	Escherichia coli (strain K12)	Predicted (SEA)	8.01847
Click to view 3D structure	Serine protease 1	P00760	Bos taurus	Predicted (SEA)	1894.23
Click to view 3D structure	Polyamine oxidase 1	O64411	Zea mays	Predicted (SEA)	14.3243