Metabolomics Structure Database

 
MW REGNO: 52229
Common Name:3-chlorophenol
Systematic Name:3-chlorophenol
RefMet Name:3-Chlorophenol
Synonyms: [PubChem Synonyms]
Exact Mass:
128.0029 (neutral)    Calculate m/z:
Formula:C6H5ClO
InChIKey:HORNXRXVQWOLPJ-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Phenols [C0000134]
ClassyFire subclass:Halophenols [C0002320]
ClassyFire direct parent:M-chlorophenols [C0002770]
Massbank MS spectra:View MS spectra
SMILES:Oc1cc(Cl)ccc1
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:7933
CHEBI ID:38855
MetaCyc ID:CPD-10868
Plant Metabolite Hub(Pmhub):MS000023618

Calculated physicochemical properties (?):

Heavy Atoms: 8  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 0  
van der Waals Molecular volume: 105.18 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.23 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 2.05  
Molar Refractivity: 33.12  
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

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