Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53543
Common Name:	Methylenediurea
Systematic Name:	1-[(carbamoylamino)methyl]urea;N,N''-methylenediurea
RefMet Name:	Methylenediurea
Synonyms:	N,N''-methanediyldiurea; N,N''-methylenebis(urea); NH2-CO-NH-CH2-NH-CO-NH2; methylenediurea [PubChem Synonyms]
Exact Mass:	132.0647 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C3H8N4O2
InChIKey:	KQVLODRFGIKJHZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic carbonic acids and derivatives [C0000364]
ClassyFire subclass:	Ureas [C0000517]
ClassyFire direct parent:	Ureas [C0000517]
SMILES:	C(NC(=O)N)NC(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	61645
CHEBI ID:	10790
MetaCyc ID:	METHYLENEDIUREA
EPA CompTox DB:	DTXCID4022155
Plant Metabolite Hub(Pmhub):	MS000019113

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y