Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002363

Phytochemical name: Didodecyl phthalate

Synonymous chemical names:
Didodecyl phthalate, didodecyl phthalate

External chemical identifiers:
CID:CID_17082, ZINC:ZINC000085848521, FDASRS:U4DS0Z43HQ, SureChEMBL:SCHEMBL126361

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Chemical structure information

SMILES:
CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCC

InChI:
InChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-19-23-27-35-31(33)29-25-21-22-26-30(29)32(34)36-28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24,27-28H2,1-2H3

InChIKey:
PUFGCEQWYLJYNJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCOC=O)cccccc6C=O)OCCCCCCCCCCCC

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: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.061

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Chemical structure download