Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42958
Common Name:	Clofibrate
Systematic Name:	ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
RefMet Name:	Clofibrate
Synonyms:	[PubChem Synonyms]
Exact Mass:	242.0710 (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:	C12H15ClO3
InChIKey:	KNHUKKLJHYUCFP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenoxyacetic acid derivatives [C0000417]
ClassyFire direct parent:	Phenoxyacetic acid derivatives [C0000417]
Massbank MS spectra:	View MS spectra
SMILES:	CCOC(=O)C(C)(C)Oc1ccc(cc1)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2796
CHEBI ID:	3750
HMDB ID:	HMDB0014774
KEGG ID:	C06916
Chemspider ID:	2694
EPA CompTox DB:	DTXCID70336
Plant Metabolite Hub(Pmhub):	MS000001485

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	223.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	35.53 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.63
Molar Refractivity:	63.79
Fraction sp3 Carbons:	0.42
sp3 Carbons:	5

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