Urea
A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Urea are summarized together with 3D and 2D structures and relevant physico-chemical properties.
Table of Contents
What is the Urea?
The molecule Urea presents a molecular formula of CH4N2O and its IUPAC name is urea.
Urea is a molecule that is produced by the liver and excreted by the kidneys. It is a waste product of the body that is eliminated in urine. Urea is made up of carbon, nitrogen, and hydrogen atoms. It is a small molecule that is soluble in water..
3D structure
Cartesian coordinates
Geometry of Urea in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.
2D drawing
Molecule descriptors
| IUPAC name | urea |
| InChI code | InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) |
| InChI Key | XSQUKJJJFZCRTK-UHFFFAOYSA-N |
| SMILES | NC(N)=O |
Other names (synonyms)
IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.
One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.
Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.
In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.
- (NH2)2CO
- 37955-36-5
- 4,4-(3-Oxapentanediyldioxy)dibenzaldehyde
- 4744-36-9
- 57-13-6
- 6E4EB293-4363-4D38-BF3B-1397372C31E5
- 8W8T17847W
- AB00052123_05
- AI3-01202
- ALPHADERM COMPONENT UREA
- AMY37159
- Alphadrate
- Antisepsis bolus
- Aqua Care
- Aqua Care HP
- Aquacare
- Aquacare HP
- Aquadrate
- Azodicarboxylic acid-diamide
- B-I-K
- B7781
- BCP30439
- BDBM24961
- BSPBio_003341
- Basodexan pound>>Carmol pound>>Carbamide
- Benural 70
- Bubber shet
- C00086
- CALMURID HC COMPONENT UREA
- CARMOL HC COMPONENT UREA
- CCG-40265
- CCRIS 989
- CS-B1800
- Calmurid
- Carbaderm
- Carbamide resin
- Carbamide;Carbonyldiamide
- Carbamimic acid
- Carbamimidic acid
- Carbonyl Diamine
- Carbonyl diamide
- Carbonyldiamide
- Carbonyldiamine
- Carmol 40
- Caswell No. 902
- Cerovel
- D00023
- D70446
- DB03904
- DSSTox_CID_1426
- DSSTox_GSID_21426
- DSSTox_RID_76155
- DivK1c_000086
- E-927A
- E-Cardamoni
- E927b
- EC 200-315-5
- EPA Pesticide Chemical Code 085702
- Elaqua xx
- F0001-1490
- FT-0645129
- FT-0675737
- FT-0675738
- GTPL4539
- H2N-C(=NH)-OH
- H2N-C(OH)=NH
- H2N-CO-NH2
- H2NC(O)NH2
- HMS1921I17
- HMS2092C08
- HMS2232P21
- HMS500E08
- HO-C(=NH)-NH2
- HSDB 163
- HY-Y0271
- Harnstoff
- Helicosol
- Hyanit
- IDI1_000086
- INS NO.927A
- INS-927A
- Isoharnstoff
- Isourea
- KBio1_000086
- KBio2_001152
- KBio2_003720
- KBio2_006288
- KBio3_002843
- KBioGR_001775
- KBioSS_001152
- Karbamid
- Keratinamin
- Keratinamin Kowa
- M02656
- MFCD00008022
- MLS001076688
- Mocovina
- NCGC00090892-01
- NCGC00090892-02
- NCGC00090892-03
- NCGC00090892-04
- NCGC00090892-05
- NCGC00090892-06
- NCGC00254181-01
- NCGC00259707-01
- NCI-C02119
- NINDS_000086
- NSC 34375
- NSC-34375
- NSC-757375
- NSC34375
- NSC757375
- Nutraplus
- Onychomal
- Optigen 1200
- Panafil
- Pastaron
- Pastaron 10
- Pastaron 20
- Pastaron 20 soft
- Pastaron soft
- Pharmakon1600-01500604
- Polyurea
- Prespersion, 75 urea
- Pseudourea
- Q48318
- Rubinol ST 010
- SBI-0051552.P002
- SMR000499585
- SPECTRUM1500604
- SR-01000762961
- SR-01000762961-2
- STL194286
- STR00449
- Sterile Urea
- Supercel 3000
- U-CORT COMPONENT UREA
- U0073
- U0077
- UR
- URE
- UREA COMPONENT OF ALPHADERM
- UREA COMPONENT OF CALMURID HC
- UREA COMPONENT OF CARMOL HC
- UREA COMPONENT OF U-CORT
- UREA, ACS
- Ultra Mide
- Urea
- Urea (8CI,9CI)
- Urea (JP17/USP)
- Urea ammonium nitrate solution
- Urea perhydrate
- Urea solution
- Urea solution, BioUltra, ~8 M in H2O
- Urea, 8 M (after reconstitution with 16 mL high purity water)
- Urea, BioXtra, pH 7.5-9.5 (20 C, 5 M in H2O)
- Urea, NIST SRM 2152, combustion calorimetric standard
- Urea, NIST(R) SRM(R) 2141
- Urea, NIST(R) SRM(R) 912a, clinical standard
- Urea, for electrophoresis
- Urea, homopolymer
- Urea, meets USP testing specifications
- Urea, p.a.
- Urea, tested according to Ph.Eur.
- Urea, ultrapure
- Urea,(S)
- Ureacin-10 lotion
- Ureacin-20
- Ureacin-40 Creme
- Ureaphil
- Ureophil
- Urepeal
- Urepeal L
- Urepearl
- Ureum
- Urevert
- Uroderm
- Varioform ii
- WLN: ZVZ
- Z230747540
- amino ketone
- amino-ketone
- aminoketone
- basodexan
- beta-I-k
- c0165
- carbamide
- carbonamidimidic acid
- carmol
- component of Artra Ashy Skin Cream
- s3687
- urea
- uree
Reference codes for other databases
There exist several different chemical codes commonly used in orded to identify molecules:- CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
- Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
- ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
- PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
- RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
- ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
- CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.
- ZINC8214514
- CAS-57-13-6
- UNII-8W8T17847W
- AKOS009031424
- DTXSID4021426
- CHEMBL985
- CHEBI:16199
- CHEBI:48376
- Tox21_111036
- Tox21_202158
- Tox21_300035
- EINECS 200-315-5
- SPBio_001263
- Spectrum_000672
- Spectrum2_001192
- Spectrum3_001791
- Spectrum4_001168
- Spectrum5_001862
Physico-Chemical properties
| IUPAC name | urea |
| Molecular formula | CH4N2O |
| Molecular weight | 60.0553 |
| Melting point (ºC) | |
| Boiling point (ºC) | |
| Density (g/cm3) | |
| Molar refractivity | 12.92 |
| LogP | 0.4 |
| Topological polar surface area | 69.1 |
LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.
The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.
TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.
In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.
For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.