Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003491

Phytochemical name: Phenanthrene

Synonymous chemical names:
Phenanthrene, phenanthrenea ( = i), phenanthrene

External chemical identifiers:
CID:CID_995, ChEMBL:CHEMBL46730, ChEBI:CHEBI:28851, ZINC:ZINC000000967819, FDASRS:448J8E5BST, SureChEMBL:SCHEMBL7643, MolPort-001-770-271

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Chemical structure information

SMILES:
c1ccc2c(c1)c1ccccc1cc2

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

InChIKey:
YNPNZTXNASCQKK-UHFFFAOYSA-N

DeepSMILES:
cccccc6)cccccc6cc%10

Link to spectral information:
MSBNK-Osaka_Univ-OUF00417, MSBNK-Fac_Eng_Univ_Tokyo-JP010813, MSBNK-Athens_Univ-AU593020, MSBNK-Athens_Univ-AU593002, MSBNK-Athens_Univ-AU593018, MSBNK-Athens_Univ-AU593017, MSBNK-Athens_Univ-AU593019

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)ccc1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: -0.215

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Chemical structure download