Summary

IMPPAT Phytochemical identifier: IMPHY002955

Phytochemical name: 4-Hydroxybenzyl cyanide

Synonymous chemical names:
4-hydroxyphenyl acetonitrile

External chemical identifiers:
CID:26548, ChEBI:16667, ZINC:ZINC000000164447, FDASRS:18Q5J224RM, SureChEMBL:SCHEMBL448467, MolPort-000-145-903

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Chemical structure information

SMILES:
N#CCc1ccc(cc1)O

InChI:
InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

InChIKey:
AYKYOOPFBCOXSL-UHFFFAOYSA-N

DeepSMILES:
N#CCcccccc6))O

Functional groups:
CC#N, 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: Benzyl cyanides

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: -0.208

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Chemical structure download