Standard Compound Records

Database Entry: cq_18626

2D-Structure

3D-Structure

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Basic Information

Name:parabanate
Synonyms:parabanate;parabanic acid;2,4,5-trioxoimidazolidine
Molecular Weight:114.05958
Formula:C3H2N2O3
CAS:120-89-8
Isomeric SMILES:[H]N1C(=O)N([H])C(=O)C1=O
Canonical SMILES:
InChI:InChI=1/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)
Experimental Water Solubility:4.5E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:16.49 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.54 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-3685|
UM-BBD ID:
BMRB ID:|parabanic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00760 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O32888N_AN_AN_AN_A
2O43966N_AN_AN_AN_A
3O531076N_AN_AN_AN_A
4N649,8,144N_AN_AN_AN_A
5N7410,8,254N_AN_AN_AN_A
6C4857,6,333158.0N_AN_AN_A
7C49610,6,411158.5N_AN_AN_A
8C41069,7,521158.5N_AN_AN_A
9H116N_AN_A9.99N_AN_AN_A
10H217N_AN_A9.99N_AN_AN_A

Mass Spectra related

C12N14 Mass data:114.006541941
C13N14 Mass data:117.016606454
C12N15 Mass data:116.000611727
C13N15 Mass data:119.010676241

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:biocyc
Similar Structure:
Comments: