Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67441
Common Name:	Croconazole
Systematic Name:	1-[1-[2-[(3-chlorophenyl)methoxy]phenyl]vinyl]imidazole
RefMet Name:	Croconazole
Synonyms:	Cloconazole; Croconazol; Croconazolum; 1-(1-(o-((m-Chlorobenzyl)oxy)phenyl)vinyl)imidazole [PubChem Synonyms]
Exact Mass:	310.0873 (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:	C18H15ClN2O
InChIKey:	WHPAGCJNPTUGGD-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Phenol ethers [C0002341]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	C=C(c1ccccc1OCc1cccc(c1)Cl)n1ccnc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2880
KEGG ID:	C11096
EPA CompTox DB:	DTXCID4032243
Plant Metabolite Hub(Pmhub):	MS000022116

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