Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52136
Common Name:	Chloromethane
Systematic Name:	chloromethane
Synonyms:	chloromethane [PubChem Synonyms]
Exact Mass:	49.9923 (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:	CH3Cl
InChIKey:	NEHMKBQYUWJMIP-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Alkyl halides [C0002867]
ClassyFire subclass:	Halomethanes [C0004157]
ClassyFire direct parent:	Halomethanes [C0004157]
Massbank MS spectra:	View MS spectra
SMILES:	CCl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6327
CHEBI ID:	36014
HMDB ID:	HMDB0250118
MetaCyc ID:	CPD-845
EPA CompTox DB:	DTXCID701541
Plant Metabolite Hub(Pmhub):	MS000027179

Calculated physicochemical properties (?):

Heavy Atoms:	2
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	41.07 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	0.85
Molar Refractivity:	11.78
Fraction sp3 Carbons:	1.00
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