Summary

IMPPAT Phytochemical identifier: IMPHY002085

Phytochemical name: 2,4,6-Heptanetrione

Synonymous chemical names:
2,4,6-heptanetrione

External chemical identifiers:
CID:12285, ZINC:ZINC000002031643, FDASRS:A95Z6Y7NCX, SureChEMBL:SCHEMBL235434

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Chemical structure information

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

InChI:
InChI=1S/C7H10O3/c1-5(8)3-7(10)4-6(2)9/h3-4H2,1-2H3

InChIKey:
CTHCTLCNUREAJV-UHFFFAOYSA-N

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

Functional groups:
CC(C)=O

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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: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 0.776

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Chemical structure download