Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43953
Common Name:	2,4,6-Tribromophenol
Systematic Name:	2,4,6-tribromophenol
RefMet Name:	2,4,6-Tribromophenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	327.7734 (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:	C6H3Br3O
InChIKey:	BSWWXRFVMJHFBN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	Halophenols
ClassyFire direct parent:	P-bromophenols
Massbank MS spectra:	View MS spectra
SMILES:	c1c(cc(c(c1Br)O)Br)Br
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1483
CHEBI ID:	47696
HMDB ID:	HMDB0029642
KEGG ID:	C14454
Chemspider ID:	1438
EPA CompTox DB:	DTXCID001959
Marine Natural Products DB:	CMNPD243
Plant Metabolite Hub(Pmhub):	MS000007796

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	147.81 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	3.68
Molar Refractivity:	51.21
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.