RCSB PDB - 43M Ligand Summary Page

43M

4-CHLORO-3-METHYLPHENOL

Created: 2007-04-16
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count16
Chiral Atom Count0
Bond Count16
Aromatic Bond Count6
2D diagram of 43M

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Chemical Component Summary

Name4-CHLORO-3-METHYLPHENOL
Systematic Name (OpenEye OEToolkits)4-chloro-3-methyl-phenol
FormulaC7 H7 Cl O
Molecular Weight142.583
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Clc1ccc(O)cc1C
SMILESCACTVS3.341Cc1cc(O)ccc1Cl
SMILESOpenEye OEToolkits1.5.0Cc1cc(ccc1Cl)O
Canonical SMILESCACTVS3.341 Cc1cc(O)ccc1Cl
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1cc(ccc1Cl)O
InChIInChI1.03 InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChIKeyInChI1.03 CFKMVGJGLGKFKI-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB16864 
NameChlorocresol
Groups investigational
Synonyms
  • Chlorocresol
  • 3-Methyl-4-chlorophenol
  • 4-Chloro-3-methyl phenol
  • p-Chloro-m-cresol
Categories
  • Agrochemicals
  • Benzene Derivatives
  • Chlorobenzenes
  • Compounds used in a research, industrial, or household setting
  • Fungicides, Industrial
CAS number59-50-7

Related Resource References

Resource NameReference
PubChem 1732
ChEMBL CHEMBL1230222
ChEBI CHEBI:34395
CCDC/CSD EKEPAL
COD 2013407