Summary

IMPPAT Phytochemical identifier: IMPHY015245

Phytochemical name: 2,6-Di-tert-butyl-4-chlorophenol

Synonymous chemical names:
2,6-di-tert-butyl-4-chlorophenol

External chemical identifiers:
CID:77728, ZINC:ZINC000000395032, FDASRS:1Q5NLT427A, SureChEMBL:SCHEMBL47579, MolPort-001-798-292

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Chemical structure information

SMILES:
Clc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

InChI:
InChI=1S/C14H21ClO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3

InChIKey:
WLQMYDWPKCQDPQ-UHFFFAOYSA-N

DeepSMILES:
Clcccccc6)CC)C)C)))O))CC)C)C

Functional groups:
cCl, cO

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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: Phenylpropanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.262

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Chemical structure download