Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009103

Phytochemical name: Anthracene

Synonymous chemical names:
anthracene

External chemical identifiers:
CID:CID_8418, ChEMBL:CHEMBL333179, ChEBI:CHEBI:35298, ZINC:ZINC000001586329, FDASRS:EH46A1TLD7, SureChEMBL:SCHEMBL7703, MolPort-001-760-592

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Chemical structure information

SMILES:
c1ccc2c(c1)cc1c(c2)cccc1

InChI:
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

InChIKey:
MWPLVEDNUUSJAV-UHFFFAOYSA-N

DeepSMILES:
cccccc6)cccc6)cccc6

Link to spectral information:
MSBNK-Athens_Univ-AU590320, MSBNK-Osaka_Univ-OUF00114, MSBNK-Athens_Univ-AU590319, MSBNK-Athens_Univ-AU590302, MSBNK-Athens_Univ-AU590317, MSBNK-Athens_Univ-AU590318

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2cc3ccccc3cc2c1

Scaffold Graph/Node level:
C1CCC2CC3CCCCC3CC2C1

Scaffold Graph level:
C1CCC2CC3CCCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: -0.155

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Chemical structure download