Summary

IMPPAT Phytochemical identifier: IMPHY012064

Phytochemical name: Butyl 2-ethylhexyl phthalate

Synonymous chemical names:
butyl 2-ethylhexyl phthalate

External chemical identifiers:
CID:6818, ChEMBL:CHEMBL3188746, FDASRS:40AV6S4MYV, SureChEMBL:SCHEMBL231235, MolPort-006-110-344

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Chemical structure information

SMILES:
CCCCOC(=O)c1ccccc1C(=O)OCC(CCCC)CC

InChI:
InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3

InChIKey:
AVOLBYOSCILFLL-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccccc6C=O)OCCCCCC))))CC

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: 0.053

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Chemical structure download