Summary

IMPPAT Phytochemical identifier: IMPHY017538

Phytochemical name: Phthalic acid, heptyl octyl ester

Synonymous chemical names:
heptyloctylphthalate

External chemical identifiers:
CID:591066, SureChEMBL:SCHEMBL7185217

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Chemical structure information

SMILES:
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC

InChI:
InChI=1S/C23H36O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-10-8-6-4-2/h12-13,16-17H,3-11,14-15,18-19H2,1-2H3

InChIKey:
KFGWBTZKOAMKOT-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)cccccc6C=O)OCCCCCCC

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: -0.081

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Chemical structure download