Summary

IMPPAT Phytochemical identifier: IMPHY012063

Phytochemical name: Didecyl phthalate

Synonymous chemical names:
didecyl phthalate

External chemical identifiers:
CID:6788, ChEMBL:CHEMBL3182119, ChEBI:34676, ZINC:ZINC000008437757, FDASRS:FI5FBN947Z, SureChEMBL:SCHEMBL49699, MolPort-003-931-150

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Chemical structure information

SMILES:
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC

InChI:
InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3

InChIKey:
PGIBJVOPLXHHGS-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCOC=O)cccccc6C=O)OCCCCCCCCCC

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: -0.069

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Chemical structure download