Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015645

Phytochemical name: 4-Hydroxybenzoylcholine

Synonymous chemical names:
4-hydroxybenzoylcholine

External chemical identifiers:
CID:CID_151252, SureChEMBL:SCHEMBL5144211, MolPort-046-790-482

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Chemical structure information

SMILES:
O=C(c1ccc(cc1)O)OCC[N+](C)(C)C

InChI:
InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1

InChIKey:
BAPAICNRGIBFJT-UHFFFAOYSA-O

DeepSMILES:
O=Ccccccc6))O)))))OCC[N+]C)C)C

Functional groups:
cC(=O)OC, cO, C[N+](C)(C)C

Link to spectral information:
MSBNK-IPB_Halle-PB000309, MSBNK-IPB_Halle-PB000308, MSBNK-IPB_Halle-PB000306, MSBNK-IPB_Halle-PB000307

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP-Likeness score: 0.553

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Chemical structure download