Summary

IMPPAT Phytochemical identifier: IMPHY006912

Phytochemical name: 1,3-Naphthalenediol

Synonymous chemical names:
1,3-dihydroxynaphthalene

External chemical identifiers:
CID:8601, ChEMBL:CHEMBL381547, ZINC:ZINC000000155677, FDASRS:5X457YEW8Y, SureChEMBL:SCHEMBL28681, MolPort-001-780-253

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Chemical structure information

SMILES:
Oc1cc2ccccc2c(c1)O

InChI:
InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H

InChIKey:
XOOMNEFVDUTJPP-UHFFFAOYSA-N

DeepSMILES:
Occcccccc6cc%10)O

Functional groups:
cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2ccccc2c1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthols and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 0.912

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Chemical structure download