Summary

IMPPAT Phytochemical identifier: IMPHY016980

Phytochemical name: Methyl Benzenecarboperoxoate

Synonymous chemical names:
methoxyl benzoate

External chemical identifiers:
CID:11171084, SureChEMBL:SCHEMBL22832

---

Chemical structure information

SMILES:
COOC(=O)c1ccccc1

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

InChIKey:
IZYBEMGNIUSSAX-UHFFFAOYSA-N

DeepSMILES:
COOC=O)cccccc6

Functional groups:
cC(=O)OOC

---

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: 0.316

---

Chemical structure download