Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013213

Phytochemical name: Diethylene glycol dibenzoate

Synonymous chemical names:
diethylene glycol dibenzoate

External chemical identifiers:
CID:CID_8437, ChEMBL:CHEMBL2130591, ZINC:ZINC000002041023, FDASRS:YAI66YDY1C, SureChEMBL:SCHEMBL148713

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Chemical structure information

SMILES:
O=C(c1ccccc1)OCCOCCOC(=O)c1ccccc1

InChI:
InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2

InChIKey:
NXQMCAOPTPLPRL-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))OCCOCCOC=O)cccccc6

Functional groups:
cC(=O)OC, COC

Link to spectral information:
MSBNK-LCSB-LU078506, MSBNK-LCSB-LU078505, MSBNK-LCSB-LU078503, MSBNK-LCSB-LU078504, MSBNK-EPA-ENTACT_AGILENT000432, MSBNK-EPA-ENTACT_AGILENT000431, MSBNK-EPA-ENTACT_AGILENT000430, MSBNK-LCSB-LU078502

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCCOCCOC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCCCCCC(C)C1CCCCC1)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: -0.355

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Chemical structure download