Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018041

Phytochemical name: Diisodecyl phthalate

Synonymous chemical names:
Diisodecyl phthalate

External chemical identifiers:
CID:CID_33599, ChEMBL:CHEMBL3183266, ZINC:ZINC000004655189, FDASRS:WF93T741QI, SureChEMBL:SCHEMBL22307, Molport-003-939-118

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Chemical structure information

SMILES:
CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C

InChI:
InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3

InChIKey:
ZVFDTKUVRCTHQE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCOC=O)cccccc6C=O)OCCCCCCCCC)C))))))))))))))))))))))))))C

Functional groups:
cC(=O)OC

Link to spectral information:
MSBNK-Antwerp_Univ-AN112611, MSBNK-Antwerp_Univ-AN112601, MSBNK-Antwerp_Univ-AN112602, MSBNK-Antwerp_Univ-AN112603, MSBNK-Antwerp_Univ-AN112604, MSBNK-Antwerp_Univ-AN112605, MSBNK-Antwerp_Univ-AN112606, MSBNK-Antwerp_Univ-AN112607, MSBNK-Antwerp_Univ-AN112608, MSBNK-Antwerp_Univ-AN112609, MSBNK-Antwerp_Univ-AN112610, MSBNK-Antwerp_Univ-AN112612

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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: 0.024

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Chemical structure download