Summary

IMPPAT Phytochemical identifier: IMPHY007054

Phytochemical name: Ethylparaben

Synonymous chemical names:
ethyl 4-hydroxybenzoate, ethylparaben

External chemical identifiers:
CID:8434, ChEMBL:CHEMBL15841, 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

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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