Summary

IMPPAT Phytochemical identifier: IMPHY007194

Phytochemical name: Diisobutyl phthalate

Synonymous chemical names:
diisobutyl phthalate, isobutyl phthalate

External chemical identifiers:
CID:6782, ChEMBL:CHEMBL1370662, ChEBI:79053, ZINC:ZINC000000388318, FDASRS:IZ67FTN290, SureChEMBL:SCHEMBL42787, MolPort-003-926-731

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Chemical structure information

SMILES:
CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C

InChI:
InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3

InChIKey:
MGWAVDBGNNKXQV-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)cccccc6C=O)OCCC)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: -0.276

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Chemical structure download