Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67485
Common Name:	Phenamil
Systematic Name:	3,5-diamino-N-[amino(anilino)methylene]-6-chloro-pyrazine-2-carboxamide
RefMet Name:	Phenamil
Synonyms:	phenylamil; ST50826156; AC1L1IVQ [PubChem Synonyms]
Exact Mass:	305.0792 (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:	C12H12ClN7O
InChIKey:	NIOHELZQFBGCEO-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrazines [C0000067]
ClassyFire direct parent:	Pyrazinecarboxamides [C0002085]
SMILES:	c1ccc(cc1)N/C(=N/C(=O)c1c(N)nc(c(Cl)n1)N)/N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135403792
HMDB ID:	HMDB0256389
KEGG ID:	C13752
Plant Metabolite Hub(Pmhub):	MS000023348

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