Summary

IMPPAT Phytochemical identifier: IMPHY012118

Phytochemical name: Tropolone

Synonymous chemical names:
tropolone

External chemical identifiers:
CID:10789, ChEMBL:CHEMBL121188, ChEBI:79966, ZINC:ZINC000000392003, FDASRS:7L6DL16P1T, SureChEMBL:SCHEMBL42739, MolPort-002-317-335

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Chemical structure information

SMILES:
Oc1cccccc1=O

InChI:
InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)

InChIKey:
MDYOLVRUBBJPFM-UHFFFAOYSA-N

DeepSMILES:
Occccccc7=O

Functional groups:
c=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccccc1

Scaffold Graph/Node level:
OC1CCCCCC1

Scaffold Graph level:
CC1CCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbon derivatives

ClassyFire Class: Tropones

ClassyFire Subclass: Tropolones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.743

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Chemical structure download