Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004115

Phytochemical name: Saccharin

Synonymous chemical names:
saccharine

External chemical identifiers:
CID:CID_5143, ChEMBL:CHEMBL310671, ChEBI:CHEBI:32111, ZINC:ZINC000002560357, FDASRS:FST467XS7D, SureChEMBL:SCHEMBL3816, MolPort-000-881-701

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Chemical structure information

SMILES:
O=C1NS(=O)(=O)c2c1cccc2

InChI:
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

InChIKey:
CVHZOJJKTDOEJC-UHFFFAOYSA-N

DeepSMILES:
O=CNS=O)=O)cc5cccc6

Functional groups:
O=C1ccS(=O)(=O)N1

Link to spectral information:
MSBNK-Eawag-EA281659, MSBNK-Eawag-EA281663, MSBNK-Eawag-EA281662, MSBNK-Eawag-EA281661, MSBNK-Eawag-EA281660, MSBNK-Eawag-EA281664, MSBNK-Eawag-EA281658, MSBNK-Eawag-EA281654, MSBNK-Eawag-EA281656, MSBNK-Eawag-EA281655, MSBNK-Eawag-EA281653, MSBNK-Eawag-EA281652, MSBNK-Eawag-EA281651, MSBNK-CASMI_2016-SM867051, MSBNK-Eawag-EA281657

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NS(=O)(=O)c2ccccc21

Scaffold Graph/Node level:
OC1NS(O)(O)C2CCCCC12

Scaffold Graph level:
CC1CC(C)(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzothiazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.976

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Chemical structure download