Summary

IMPPAT Phytochemical identifier: IMPHY004069

Phytochemical name: Epigoitrin

Synonymous chemical names:
goitrin

External chemical identifiers:
CID:3032313, ChEMBL:CHEMBL442589, ZINC:ZINC000005226611, FDASRS:2N815D740R, SureChEMBL:SCHEMBL3500968, MolPort-023-220-739

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Chemical structure information

SMILES:
C=C[C@@H]1CNC(=S)O1

InChI:
InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1

InChIKey:
UZQVYLOFLQICCT-SCSAIBSYSA-N

DeepSMILES:
C=C[C@@H]CNC=S)O5

Functional groups:
C=CC, S=C1NCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
S=C1NCCO1

Scaffold Graph/Node level:
SC1NCCO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azolidines

ClassyFire Subclass: Oxazolidines

NP-Likeness score: 2.084

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Chemical structure download