Summary

IMPPAT Phytochemical identifier: IMPHY007903

Phytochemical name: Dibutyl phthalate

Synonymous chemical names:
buthyl phthalate, butyl phthalate, di-n-butyl phthalate, dibutvl dhthalate, dibutyl phthalate, dibutyl phthalate, dibutyl phthalate18.84, dibutyl phthalateb, dibutylphthalate, n-butyl phthalate

External chemical identifiers:
CID:3026, ChEMBL:CHEMBL272485, ChEBI:34687, ZINC:ZINC000001693431, FDASRS:2286E5R2KE, SureChEMBL:SCHEMBL24051, MolPort-003-665-474

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Chemical structure information

SMILES:
CCCCOC(=O)c1ccccc1C(=O)OCCCC

InChI:
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

InChIKey:
DOIRQSBPFJWKBE-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccccc6C=O)OCCCC

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: -0.237

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Chemical structure download