Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003028

Phytochemical name: Benzophenone

Synonymous chemical names:
benzophenone

External chemical identifiers:
CID:CID_3102, ChEMBL:CHEMBL90039, ChEBI:CHEBI:41308, ZINC:ZINC000000968233, FDASRS:701M4TTV9O, SureChEMBL:SCHEMBL17745, MolPort-000-872-026

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Chemical structure information

SMILES:
O=C(c1ccccc1)c1ccccc1

InChI:
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

InChIKey:
RWCCWEUUXYIKHB-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))cccccc6

Functional groups:
cC(c)=O

Link to spectral information:
MSBNK-UFZ-UA001503, MSBNK-UFZ-UA001501, MSBNK-Eawag-EQ01151606, MSBNK-Eawag-EQ01151605, MSBNK-Eawag-EQ01151607, MSBNK-Eawag-EQ01151603, MSBNK-Eawag-EQ01151602, MSBNK-Eawag-EQ01151601, MSBNK-Eawag-EQ01151604

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzophenones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: -0.31

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Chemical structure download