Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52710
Common Name:	2,3,5-triiodobenzoic acid
Systematic Name:	2,3,5-triiodobenzoic acid
Synonyms:	2,3,5-TIBA; 2,3,5-tri-iodobenzoic acid; NSC 2582; TIBA; Triiodobenzoic acid; acide 2,3,5-triiodobenzoique [PubChem Synonyms]
Exact Mass:	499.7267 (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:	C7H3I3O2
InChIKey:	ZMZGFLUUZLELNE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Halobenzoic acids [C0003097]
SMILES:	c1c(cc(c(c1C(=O)O)I)I)I
Studies:	-

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PubChem CID:	6948
CHEBI ID:	73175
HMDB ID:	HMDB0245436

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