Summary

IMPPAT Phytochemical identifier: IMPHY013991

Phytochemical name: 1,2-Ethanediol, 1-(2-furanyl)-

Synonymous chemical names:
hydroxymethylfurfurol

External chemical identifiers:
CID:566112, SureChEMBL:SCHEMBL371100

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Chemical structure information

SMILES:
OCC(c1ccco1)O

InChI:
InChI=1S/C6H8O3/c7-4-5(8)6-2-1-3-9-6/h1-3,5,7-8H,4H2

InChIKey:
YOSOKWRRCVPEJS-UHFFFAOYSA-N

DeepSMILES:
OCCcccco5)))))O

Functional groups:
CO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Heteroaromatic compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Furans

NP-Likeness score: -0.233

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Chemical structure download