Summary

IMPPAT Phytochemical identifier: IMPHY013738

Phytochemical name: Saccharin

Synonymous chemical names:
saccharine

External chemical identifiers:
CID:5143, ChEMBL:CHEMBL310671, ChEBI:32111, ZINC:ZINC000002560357, FDASRS:FST467XS7D, SureChEMBL:SCHEMBL3816, MolPort-000-881-701

---

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

---

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

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzothiazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.976

---

Chemical structure download