Summary

IMPPAT Phytochemical identifier: IMPHY006608

Phytochemical name: 1-(2,4,5-Trimethoxyphenyl)propan-1-one

Synonymous chemical names:
tri-me ether-1-(2,4,5-trihydroxyphenyl)-1-propanone,

External chemical identifiers:
CID:700861, ChEMBL:CHEMBL1164266, ChEBI:174154, ZINC:ZINC000000081248, SureChEMBL:SCHEMBL4764754, MolPort-001-004-322

---

Chemical structure information

SMILES:
COc1cc(C(=O)CC)c(cc1OC)OC

InChI:
InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3

InChIKey:
KUQHFNICKXWOBZ-UHFFFAOYSA-N

DeepSMILES:
COcccC=O)CC)))ccc6OC))))OC

Functional groups:
cC(C)=O, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: -0.038

---

Chemical structure download