Summary

IMPPAT Phytochemical identifier: IMPHY008687

Phytochemical name: Ethyl methyl terephthalate

Synonymous chemical names:
ethylmethyl terephthalate

External chemical identifiers:
CID:596033, FDASRS:1I7OES0DLI, SureChEMBL:SCHEMBL4444431, MolPort-046-196-185

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Chemical structure information

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

InChI:
InChI=1S/C11H12O4/c1-3-15-11(13)9-6-4-8(5-7-9)10(12)14-2/h4-7H,3H2,1-2H3

InChIKey:
SGPZSOQUJLFTMQ-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)cccccc6))C=O)OC

Functional groups:
cC(=O)OC

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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: -0.357

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Chemical structure download