Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001345

Phytochemical name: Dibutyl phthalate

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

External chemical identifiers:
CID:CID_3026, ChEMBL:CHEMBL272485, ChEBI: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

Link to spectral information:
MSBNK-LCSB-LU082301, MSBNK-Eawag-EQ367054, MSBNK-Eawag-EQ367055, MSBNK-Eawag-EQ367056, MSBNK-Eawag-EQ367057, MSBNK-Eawag-EQ367058, MSBNK-Fac_Eng_Univ_Tokyo-JP003306, MSBNK-LCSB-LU082302, MSBNK-UFZ-UF418001, MSBNK-LCSB-LU082304, MSBNK-LCSB-LU082305, MSBNK-LCSB-LU082306, MSBNK-UFZ-UF418002, MSBNK-UFZ-UF418003, MSBNK-UFZ-UF418004, MSBNK-Eawag-EQ367053, MSBNK-LCSB-LU082303, MSBNK-Eawag-EQ367052, MSBNK-Eawag-EQ367059, MSBNK-Eawag-EQ367009, MSBNK-Athens_Univ-AU500401, MSBNK-Athens_Univ-AU500402, MSBNK-Athens_Univ-AU500403, MSBNK-Athens_Univ-AU500404, MSBNK-Athens_Univ-AU500405, MSBNK-BGC_Munich-RP019901, MSBNK-BGC_Munich-RP019902, MSBNK-BGC_Munich-RP019903, MSBNK-CASMI_2016-SM822401, MSBNK-Eawag-EQ367051, MSBNK-Eawag-EQ367002, MSBNK-Eawag-EQ367001, MSBNK-Eawag-EQ367003, MSBNK-Eawag-EQ367004, MSBNK-Eawag-EQ367005, MSBNK-Eawag-EQ367006, MSBNK-Eawag-EQ367007, MSBNK-Eawag-EQ367008

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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