Summary

IMPPAT Phytochemical identifier: IMPHY007119

Phytochemical name: 1-Naphthoic acid

Synonymous chemical names:
naphthoic acid

External chemical identifiers:
CID:6847, ChEMBL:CHEMBL1160, ChEBI:36466, ZINC:ZINC000000084134, FDASRS:2NIV4O66BH, SureChEMBL:SCHEMBL17258, MolPort-000-689-235

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Chemical structure information

SMILES:
OC(=O)c1cccc2c1cccc2

InChI:
InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)

InChIKey:
LNETULKMXZVUST-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccc6cccc6

Functional groups:
cC(=O)O

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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: Naphthalenecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: -0.348

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Chemical structure download