Summary

IMPPAT Phytochemical identifier: IMPHY006154

Phytochemical name: Methylparaben

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

External chemical identifiers:
CID:7456, ChEMBL:CHEMBL325372, ChEBI:31835, ZINC:ZINC000000001712, FDASRS:A2I8C7HI9T, SureChEMBL:SCHEMBL4440, MolPort-000-872-072

---

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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

---

Chemical structure download