Summary

IMPPAT Phytochemical identifier: IMPHY017773

Phytochemical name: Bis(2-methoxyethyl) phthalate

Synonymous chemical names:
1,2-benzenedicarboxylic acid,bis(2-methoxyethyl) ester

External chemical identifiers:
CID:8344, ChEMBL:CHEMBL1302251, ZINC:ZINC000001577177, FDASRS:68W8XUO221, SureChEMBL:SCHEMBL186285, MolPort-003-931-151

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Chemical structure information

SMILES:
COCCOC(=O)c1ccccc1C(=O)OCCOC

InChI:
InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3

InChIKey:
HSUIVCLOAAJSRE-UHFFFAOYSA-N

DeepSMILES:
COCCOC=O)cccccc6C=O)OCCOC

Functional groups:
COC, 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: -0.425

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Chemical structure download