Summary

IMPPAT Phytochemical identifier: IMPHY006374

Phytochemical name: 3,4-Dihydroxybenzoate

Synonymous chemical names:
3,4-dihydroxybenzoate

External chemical identifiers:
CID:54675866, ChEBI:36241

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Chemical structure information

SMILES:
OC(=O)c1ccc(c(c1)O)[O-]

InChI:
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1

InChIKey:
YQUVCSBJEUQKSH-UHFFFAOYSA-M

DeepSMILES:
OC=O)cccccc6)O))[O-]

Functional groups:
cC(=O)O, cO, c[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: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.199

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Chemical structure download