Standard Compound Records

Database Entry: cq_03735

2D-Structure

3D-Structure

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Basic Information

Name:Biuret
Synonyms:Biuret;108-19-0;1866-97-3;AI3-14905;Allophanamide;Allophanic acid amide;Allophanimidic acid;Allophanimidic acid (VAN);Carbamoylurea;Carbamylurea;Caswell No. 106A;Caswell No. 159A;Dicarbamylamine;EINECS 203-559-0;EPA Pesticide Chemical Code 206200;HSDB 5382;IMIDODICARBONIC DIAMIDE;Isobiuret;Isobiuret (VAN);NSC 8020;Urea, (aminocarbonyl)-;Ureidoformamide;carbamoylurea;aminocarbonylurea
Molecular Weight:103.08
Formula:C2H5N3O2
CAS:108-19-0;1866-97-3
Isomeric SMILES:C(=O)(N)NC(=O)N
Canonical SMILES:C(=O)(N)NC(=O)N
InChI:InChI=1/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
Experimental Water Solubility:1.52E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:74.67 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.40 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06555
PubChem SID:151022
PubChem CID:7913
ChemIDplus:000108190
CHEBI:18138
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-809|
UM-BBD ID:|c0164|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00477 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C411610,8,611153.0N_AN_AN_A
2N10511,12,555N_AN_AN_AN_A
3N8411,1,233N_AN_AN_AN_A
4O631166N_AN_AN_AN_A
5C412610,9,721153.0N_AN_AN_A
6N9412,3,443N_AN_AN_AN_A
7O731276N_AN_AN_AN_A
8H5210N_AN_A9.99N_AN_AN_A
9H118N_AN_A6.2N_AN_AN_A
10H218N_AN_A6.2N_AN_AN_A
11H319N_AN_A6.2N_AN_AN_A
12H419N_AN_A6.2N_AN_AN_A

Mass Spectra related

C12N14 Mass data:103.03817642
C13N14 Mass data:105.044886096
C12N15 Mass data:106.0292811
C13N15 Mass data:108.035990776

Miscellanea

Order_Status:DONE
Organism:bja; map; ko; nca; rha; rle; afer243159; bjap224911; cblo203907; cblo291272; daro159087; hinf281310; nmul323848; vfis312309; bbt; bra
Location:Fridge C UW Box 4 H4
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: