Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51277
Common Name:	1,3-dichloro-2-propanol
Systematic Name:	1,3-dichloropropan-2-ol
Synonyms:	1,3-DCP; 1,3-dichloro-1,3-dideoxyglycerol; 1,3-dichloro-2-hydroxypropane; 1,3-dichloro-2-propanol; 1,3-dichlorohydrin; 1,3-dichloroisopropanol; 1,3-dichloroisopropyl alcohol; 1,3-dichloropropan-2-ol; 2-chloro-1-(chloromethyl)ethanol; HOCH(CH2Cl)2; alpha,gamma-dichlorohydrin; alpha-dichlorohydrin; glycerol 1,3-dichlorohydrin; sym-dichloroisopropyl alcohol; sym-glycerol dichlorohydrin [PubChem Synonyms]
Exact Mass:	127.9796 (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:	C3H6Cl2O
InChIKey:	DEWLEGDTCGBNGU-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Halohydrins [C0002528]
ClassyFire subclass:	Chlorohydrins [C0002608]
ClassyFire direct parent:	Chlorohydrins [C0002608]
Massbank MS spectra:	View MS spectra
SMILES:	C(C(CCl)O)Cl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7289
CHEBI ID:	18917
HMDB ID:	HMDB0244163
Plant Metabolite Hub(Pmhub):	MS000023703

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