Summary

IMPPAT Phytochemical identifier: IMPHY006966

Phytochemical name: Bis(2-ethylbutyl) phthalate

Synonymous chemical names:
bis(2-ethylbutyl)phthalate

External chemical identifiers:
CID:81724, ZINC:ZINC000001706879, FDASRS:Q298IR7BMM, SureChEMBL:SCHEMBL420283, MolPort-006-118-616

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Chemical structure information

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

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

InChIKey:
RXUXJHZMTDAMFZ-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccccc6C=O)OCCCC))CC)))))))))))))))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: -0.015

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Chemical structure download