Summary

IMPPAT Phytochemical identifier: IMPHY012101

Phytochemical name: Dioctyl phthalate

Synonymous chemical names:
dioctyl phthalate

External chemical identifiers:
CID:8346, ChEMBL:CHEMBL1409747, ChEBI:34679, ZINC:ZINC000008437697, FDASRS:8X3RJ0527W, SureChEMBL:SCHEMBL23053, MolPort-003-931-318

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Chemical structure information

SMILES:
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC

InChI:
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3

InChIKey:
MQIUGAXCHLFZKX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)cccccc6C=O)OCCCCCCCC

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: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: -0.078

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Chemical structure download