Summary

IMPPAT Phytochemical identifier: IMPHY013801

Phytochemical name: Diisooctyl phthalate

Synonymous chemical names:
isooctyl phthalate

External chemical identifiers:
CID:33934, ChEMBL:CHEMBL3186540, ChEBI:34710, ZINC:ZINC000004655188, FDASRS:6A121LGB40, SureChEMBL:SCHEMBL109014, MolPort-005-941-833

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Chemical structure information

SMILES:
CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C

InChI:
InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3

InChIKey:
IJFPVINAQGWBRJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)cccccc6C=O)OCCCCCCC)C))))))))))))))))))))))C

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: 0.027

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Chemical structure download