Summary

IMPPAT Phytochemical identifier: IMPHY012048

Phytochemical name: Triacetin

Synonymous chemical names:
triacetin

External chemical identifiers:
CID:5541, ChEMBL:CHEMBL1489254, ChEBI:9661, ZINC:ZINC000001530705, FDASRS:XHX3C3X673, SureChEMBL:SCHEMBL3870, MolPort-001-787-791

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Chemical structure information

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

InChI:
InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

InChIKey:
URAYPUMNDPQOKB-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCOC=O)C))))COC=O)C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Glycerolipids

ClassyFire Subclass: Triradylcglycerols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Glycerolipids

NP Classifier Class: Triacylglycerols

NP-Likeness score: 1.12

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Chemical structure download