Summary

IMPPAT Phytochemical identifier: IMPHY016186

Phytochemical name: Terephthalaldehyde

Synonymous chemical names:
1,4-benzene dicarboxaldehyde

External chemical identifiers:
CID:12173, ZINC:ZINC000001729595, FDASRS:M2Y6E4N2TS, SureChEMBL:SCHEMBL31171, MolPort-000-872-253

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Chemical structure information

SMILES:
O=Cc1ccc(cc1)C=O

InChI:
InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H

InChIKey:
KUCOHFSKRZZVRO-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))C=O

Functional groups:
cC=O

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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: Benzoyl derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.223

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Chemical structure download