Summary

IMPPAT Phytochemical identifier: IMPHY016333

Phytochemical name: Phorone

Synonymous chemical names:
2,6-dimethyl-2,5-heptadien-4-one, phorone

External chemical identifiers:
CID:10438, ChEMBL:CHEMBL2766015, ChEBI:35572, ZINC:ZINC000005158492, FDASRS:8F20OEI0MV, SureChEMBL:SCHEMBL157728, MolPort-003-926-596

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Chemical structure information

SMILES:
O=C(C=C(C)C)C=C(C)C

InChI:
InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3

InChIKey:
MTZWHHIREPJPTG-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)C)))C=CC)C

Functional groups:
CC(C)=CC(=O)C=C(C)C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 1.172

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Chemical structure download