Summary

IMPPAT Phytochemical identifier: IMPHY006429

Phytochemical name: (3,4-Dihydroxyphenyl)acetate

Synonymous chemical names:
3,4-dihydroxyphenyl-acetate

External chemical identifiers:
CID:5460350, ChEBI:17612

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Chemical structure information

SMILES:
[O-]C(=O)Cc1ccc(c(c1)O)O

InChI:
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1

InChIKey:
CFFZDZCDUFSOFZ-UHFFFAOYSA-M

DeepSMILES:
[O-]C=O)Ccccccc6)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: Phenols

ClassyFire Subclass: Benzenediols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.485

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Chemical structure download