Summary

IMPPAT Phytochemical identifier: IMPHY007057

Phytochemical name: Dimethyl terephthalate

Synonymous chemical names:
dimethyl terephthalate, dimethyl-terephthalate

External chemical identifiers:
CID:8441, ChEMBL:CHEMBL1870757, ChEBI:156286, ZINC:ZINC000000061509, FDASRS:IKZ2470UNV, SureChEMBL:SCHEMBL23600, MolPort-001-783-270

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Chemical structure information

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

InChI:
InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3

InChIKey:
WOZVHXUHUFLZGK-UHFFFAOYSA-N

DeepSMILES:
COC=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: Simple phenolic acids

NP-Likeness score: -0.187

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Chemical structure download