Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003974

Phytochemical name: Diethyl phthalate

Synonymous chemical names:
diethyl phthalate., diethylphthalate, diethyl phthalate*, ethyl phthalate, diethyl phthalate

External chemical identifiers:
CID:CID_6781, ChEMBL:CHEMBL388558, ChEBI:CHEBI:34698, ZINC:ZINC000000001287, FDASRS:UF064M00AF, SureChEMBL:SCHEMBL22296, MolPort-003-905-624

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Chemical structure information

SMILES:
CCOC(=O)c1ccccc1C(=O)OCC

InChI:
InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

InChIKey:
FLKPEMZONWLCSK-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)cccccc6C=O)OCC

Functional groups:
cC(=O)OC

Link to spectral information:
MSBNK-Eawag-EQ367258, MSBNK-Eawag-EQ367257, MSBNK-Eawag-EQ367256, MSBNK-Eawag-EQ367255, MSBNK-Eawag-EQ367254, MSBNK-Eawag-EQ367253, MSBNK-Eawag-EQ367252, MSBNK-Eawag-EQ367251, MSBNK-Eawag-EQ367208, MSBNK-Eawag-EQ367207, MSBNK-Eawag-EQ367209, MSBNK-Eawag-EQ367205, MSBNK-Eawag-EQ367204, MSBNK-Eawag-EQ367203, MSBNK-Eawag-EQ367202, MSBNK-Eawag-EQ367201, MSBNK-CASMI_2016-SM835301, MSBNK-BGC_Munich-RP020003, MSBNK-BGC_Munich-RP020002, MSBNK-BGC_Munich-RP020001, MSBNK-Eawag-EQ367206

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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: -0.393

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Chemical structure download