Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017610

Phytochemical name: Diisononyl phthalate

Synonymous chemical names:
bis-7-methyloctylphthalate, bis-(7-methyloctyl)phthalate

External chemical identifiers:
CID:CID_590836, ChEMBL:CHEMBL1905899, ChEBI:CHEBI:35459, ZINC:ZINC000004538442, FDASRS:4010KIX4CK, SureChEMBL:SCHEMBL21592, MolPort-003-913-210

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Chemical structure information

SMILES:
CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C

InChI:
InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3

InChIKey:
HBGGXOJOCNVPFY-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)cccccc6C=O)OCCCCCCCC)C))))))))))))))))))))))))C

Functional groups:
cC(=O)OC

Link to spectral information:
MSBNK-Antwerp_Univ-AN112512, MSBNK-Antwerp_Univ-AN112511, MSBNK-Antwerp_Univ-AN112510, MSBNK-Antwerp_Univ-AN112509, MSBNK-Antwerp_Univ-AN112508, MSBNK-Antwerp_Univ-AN112507, MSBNK-Antwerp_Univ-AN112504, MSBNK-Antwerp_Univ-AN112505, MSBNK-Antwerp_Univ-AN112503, MSBNK-Antwerp_Univ-AN112502, MSBNK-Antwerp_Univ-AN112501, MSBNK-Antwerp_Univ-AN112506

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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: 0.025

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Chemical structure download