Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006894

Phytochemical name: 2-Butyne-1,4-diol

Synonymous chemical names:
2-butyne-1,4-diol

External chemical identifiers:
CID:CID_8066, ChEMBL:CHEMBL3187551, ChEBI:CHEBI:16413, ZINC:ZINC000001529450, FDASRS:AXH202FPQM, SureChEMBL:SCHEMBL148914, MolPort-003-927-455

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Chemical structure information

SMILES:
OCC#CCO

InChI:
InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2

InChIKey:
DLDJFQGPPSQZKI-UHFFFAOYSA-N

DeepSMILES:
OCC#CCO

Functional groups:
CO, CC#CC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 0.776

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Chemical structure download