Summary

IMPPAT Phytochemical identifier: IMPHY017231

Phytochemical name: 6-Hexylsalicylic acid

Synonymous chemical names:
6-hexyl salicylic acid

External chemical identifiers:
CID:23659164, SureChEMBL:SCHEMBL4248799

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Chemical structure information

SMILES:
CCCCCCc1cccc(c1C(=O)O)O

InChI:
InChI=1S/C13H18O3/c1-2-3-4-5-7-10-8-6-9-11(14)12(10)13(15)16/h6,8-9,14H,2-5,7H2,1H3,(H,15,16)

InChIKey:
XXWAOOWYHQQGJJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCcccccc6C=O)O)))O

Functional groups:
cC(=O)O, cO

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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: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1), Aromatic polyketides

NP Classifier Class: Catechols with side chains, Simple phenolic acids

NP-Likeness score: 0.796

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Chemical structure download