Summary

IMPPAT Phytochemical identifier: IMPHY009954

Phytochemical name: 2-Iodobenzoic acid

Synonymous chemical names:
2-iodobenzoic acid

External chemical identifiers:
CID:6941, ChEMBL:CHEMBL112424, ChEBI:287979, ZINC:ZINC000000090931, FDASRS:7Q00V80J7Q, SureChEMBL:SCHEMBL40612, MolPort-000-141-681

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Chemical structure information

SMILES:
OC(=O)c1ccccc1I

InChI:
InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

InChIKey:
CJNZAXGUTKBIHP-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccc6I

Functional groups:
cC(=O)O, cI

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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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: -0.718

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Chemical structure download