Summary

IMPPAT Phytochemical identifier: IMPHY015162

Phytochemical name: 1,4,7,10,13,16-Hexaoxacyclooctadecane

Synonymous chemical names:
1,4,7,10,13,16-hexaoxa-cyclooctadecane, 18-crown-6, ethylene oxide cyclic hexamer

External chemical identifiers:
CID:28557, ChEMBL:CHEMBL155204, ChEBI:32397, ZINC:ZINC000003861356, FDASRS:63J177NC5B, SureChEMBL:SCHEMBL1119, MolPort-000-872-046

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Chemical structure information

SMILES:
O1CCOCCOCCOCCOCCOCC1

InChI:
InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2

InChIKey:
XEZNGIUYQVAUSS-UHFFFAOYSA-N

DeepSMILES:
OCCOCCOCCOCCOCCOCC%18

Functional groups:
COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1COCCOCCOCCOCCOCCO1

Scaffold Graph/Node level:
C1COCCOCCOCCOCCOCCO1

Scaffold Graph level:
C1CCCCCCCCCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP-Likeness score: -0.272

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Chemical structure download