Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003274

Phytochemical name: 4-Hydroxyacetophenone

Synonymous chemical names:
1-(4-hydroxy-phenyl) ethanone, Piceol, p-hydroxy-acetophenone, 4-hydroxyacetophenone, piceol, p-hydroxyacetophenone

External chemical identifiers:
CID:CID_7469, ChEMBL:CHEMBL201083, ChEBI:CHEBI:28032, ZINC:ZINC000000330136, FDASRS:G1L3HT4CMH, SureChEMBL:SCHEMBL40866, MolPort-000-871-223

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Chemical structure information

SMILES:
CC(=O)c1ccc(cc1)O

InChI:
InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3

InChIKey:
TXFPEBPIARQUIG-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccccc6))O

Functional groups:
cO, cC(C)=O

Link to spectral information:
MSBNK-LCSB-LU021455, MSBNK-LCSB-LU021454, MSBNK-LCSB-LU021456, MSBNK-LCSB-LU021453, MSBNK-EPA-ENTACT_AGILENT000564, MSBNK-LCSB-LU021451, MSBNK-EPA-ENTACT_AGILENT000563, MSBNK-EPA-ENTACT_AGILENT000562, MSBNK-LCSB-LU021452

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Shikimates and Phenylpropanoids

NP-Likeness score: 0.141

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Chemical structure download