Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49536
Common Name:	1,1,1-trichloroethane
Systematic Name:	1,1,1-trichloroethane
Synonyms:	[PubChem Synonyms]
Exact Mass:	131.9300 (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:	C2H3Cl3
InChIKey:	UOCLXMDMGBRAIB-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds
ClassyFire class:	Organochlorides
ClassyFire subclass:	Organochlorides
ClassyFire direct parent:	Aliphatic acyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC(Cl)(Cl)Cl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6278
CHEBI ID:	36015
HMDB ID:	HMDB0041791
KEGG ID:	C18246
Chemspider ID:	6042
MetaCyc ID:	111-TRICHLOROETHANE
Plant Metabolite Hub(Pmhub):	MS000026461

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.