Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000543

Phytochemical name: Ethyl benzoate

Synonymous chemical names:
ethyl benzoate*, ethyl benzoate, Ethyl benzoate

External chemical identifiers:
CID:CID_7165, ChEMBL:CHEMBL510714, ChEBI:CHEBI:156074, ZINC:ZINC000000404389, FDASRS:J115BRJ15H, SureChEMBL:SCHEMBL55674, MolPort-001-783-862

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Chemical structure information

SMILES:
CCOC(=O)c1ccccc1

InChI:
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChIKey:
MTZQAGJQAFMTAQ-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)cccccc6

Functional groups:
cC(=O)OC

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP009521, MSBNK-Athens_Univ-AU500601, MSBNK-Athens_Univ-AU500602, MSBNK-Athens_Univ-AU500603, MSBNK-Athens_Univ-AU500604, MSBNK-Athens_Univ-AU500605, MSBNK-Athens_Univ-AU500607, MSBNK-Athens_Univ-AU500608, MSBNK-Athens_Univ-AU500610, MSBNK-EPA-ENTACT_AGILENT002173, MSBNK-EPA-ENTACT_AGILENT002174, MSBNK-Fac_Eng_Univ_Tokyo-JP005907

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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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: -0.518

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Chemical structure download