Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43954
Common Name:	1,3,5-Trichloro-2-methoxybenzene
Systematic Name:	1,3,5-trichloro-2-methoxybenzene
RefMet Name:	1,3,5-Trichloro-2-methoxybenzene
Synonyms:	[PubChem Synonyms]
Exact Mass:	209.9406 (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:	C7H5Cl3O
InChIKey:	WCVOGSZTONGSQY-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenol ethers
ClassyFire subclass:	Anisoles
ClassyFire direct parent:	Anisoles
SMILES:	COc1c(cc(cc1Cl)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6884
CHEBI ID:	19333
HMDB ID:	HMDB0029643
KEGG ID:	C11510
Chemspider ID:	6620
MetaCyc ID:	TRICHLOROANISOLE
Plant Metabolite Hub(Pmhub):	MS000022376

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	152.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	9.23 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	3.66
Molar Refractivity:	48.02
Fraction sp3 Carbons:	0.14
sp3 Carbons:	1

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.