Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007844

Phytochemical name: Chrysene

Synonymous chemical names:
chrysene

External chemical identifiers:
CID:CID_9171, ChEMBL:CHEMBL85685, ChEBI:CHEBI:51687, ZINC:ZINC000001693315, FDASRS:084HCM49PT, SureChEMBL:SCHEMBL27115, MolPort-001-785-710

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Chemical structure information

SMILES:
c1ccc2c(c1)c1ccc3c(c1cc2)cccc3

InChI:
InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H

InChIKey:
WDECIBYCCFPHNR-UHFFFAOYSA-N

DeepSMILES:
cccccc6)cccccc6cc%10)))cccc6

Link to spectral information:
MSBNK-Athens_Univ-AU590903, MSBNK-Athens_Univ-AU590904, MSBNK-Athens_Univ-AU590917, MSBNK-Athens_Univ-AU590918, MSBNK-Athens_Univ-AU590919, MSBNK-Athens_Univ-AU590920

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)ccc1c3ccccc3ccc21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Chrysenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: -0.142

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Chemical structure download