Summary

IMPPAT Phytochemical identifier: IMPHY017220

Phytochemical name: 1,3,5-Trioxepane

Synonymous chemical names:
1,3,5-trioxepane

External chemical identifiers:
CID:22294, FDASRS:038R511H1R, SureChEMBL:SCHEMBL1246546

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Chemical structure information

SMILES:
O1COCCOC1

InChI:
InChI=1S/C4H8O3/c1-2-6-4-7-3-5-1/h1-4H2

InChIKey:
ULAGGPJVDRGWTI-UHFFFAOYSA-N

DeepSMILES:
OCOCCOC7

Functional groups:
C1COCOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1COCOCO1

Scaffold Graph/Node level:
C1COCOCO1

Scaffold Graph level:
C1CCCCCC1

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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