Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005450

Phytochemical name: Methylparaben

Synonymous chemical names:
methyl p-hydroxybenzoate, Methyl p-hydroxybenzoate, Methyl 4-hydroxybenzoate, methylparaben, 4-hydroxybenzoic-acid-methyl-ester, methyl 4-hydroxybenzoate

External chemical identifiers:
CID:CID_7456, ChEMBL:CHEMBL325372, ChEBI:CHEBI:31835, ZINC:ZINC000000001712, FDASRS:A2I8C7HI9T, SureChEMBL:SCHEMBL4440, MolPort-000-872-072

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Chemical structure information

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

InChI:
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

InChIKey:
LXCFILQKKLGQFO-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6))O

Functional groups:
cC(=O)OC, cO

Link to spectral information:
MSBNK-Athens_Univ-AU505001, MSBNK-Athens_Univ-AU505009, MSBNK-Athens_Univ-AU505008, MSBNK-Athens_Univ-AU505007, MSBNK-Athens_Univ-AU505010, MSBNK-Athens_Univ-AU505003, MSBNK-Athens_Univ-AU237162, MSBNK-Athens_Univ-AU505006, MSBNK-Athens_Univ-AU237157, MSBNK-Athens_Univ-AU237106, MSBNK-Athens_Univ-AU237104, MSBNK-Athens_Univ-AU237103, MSBNK-Athens_Univ-AU237102, MSBNK-Athens_Univ-AU237101, MSBNK-Athens_Univ-AU237158

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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: 0.233

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Chemical structure download