Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013041

Phytochemical name: Ethylparaben

Synonymous chemical names:
ethylparaben, ethyl 4-hydroxybenzoate

External chemical identifiers:
CID:CID_8434, ChEMBL:CHEMBL15841, ChEBI:CHEBI:31575, ZINC:ZINC000000001392, FDASRS:14255EXE39, SureChEMBL:SCHEMBL28368, MolPort-000-869-422

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Chemical structure information

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

InChI:
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

InChIKey:
NUVBSKCKDOMJSU-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)cccccc6))O

Functional groups:
cC(=O)OC, cO

Link to spectral information:
MSBNK-UFZ-UF415603, MSBNK-UFZ-UF423352, MSBNK-UFZ-UF423351, MSBNK-UFZ-UF423304, MSBNK-UFZ-UF423353, MSBNK-UFZ-UF423303, MSBNK-UFZ-UF423302, MSBNK-UFZ-UF423301, MSBNK-UFZ-UF415654, MSBNK-UFZ-UF415653, MSBNK-UFZ-UF415652, MSBNK-UFZ-UF415651, MSBNK-UFZ-UF415604, MSBNK-UFZ-UF415602, MSBNK-Athens_Univ-AU236704, MSBNK-CASMI_2016-SM863551, MSBNK-Athens_Univ-AU505505, MSBNK-Athens_Univ-AU505504, MSBNK-Athens_Univ-AU505503, MSBNK-Athens_Univ-AU236762, MSBNK-Athens_Univ-AU236759, MSBNK-Athens_Univ-AU236758, MSBNK-Athens_Univ-AU236757, MSBNK-Athens_Univ-AU236706, MSBNK-Athens_Univ-AU236703, MSBNK-Athens_Univ-AU236702, MSBNK-Athens_Univ-AU236701, MSBNK-UFZ-UF423354, MSBNK-UFZ-UF415601

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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: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.025

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Chemical structure download