OMD

2-(3,6-DIHYDROXYPHENYL)ACETIC ACID

Created:1999-07-08
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count20
Chiral Atom Count0
Bond Count20
Aromatic Bond Count6
2D diagram of OMD

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Chemical Component Summary

Name2-(3,6-DIHYDROXYPHENYL)ACETIC ACID
SynonymsHOMOGENTISIC ACID
Systematic Name (OpenEye OEToolkits)2-(2,5-dihydroxyphenyl)ethanoic acid
FormulaC8 H8 O4
Molecular Weight168.147
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)Cc1cc(O)ccc1O
SMILESCACTVS3.341OC(=O)Cc1cc(O)ccc1O
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1O)CC(=O)O)O
Canonical SMILESCACTVS3.341 OC(=O)Cc1cc(O)ccc1O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(c(cc1O)CC(=O)O)O
InChIInChI1.03 InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKeyInChI1.03 IGMNYECMUMZDDF-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB08327 
NameHomogentisic acid
Groups experimental
Synonyms
  • Homogentisinic acid
  • 2,5-Dihydroxyphenylacetic acid
  • Homogentisate acid
  • Homogentisic acid
Categories
  • Acids, Carbocyclic
  • Phenylacetates
CAS number451-13-8

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Penicillin G acylaseMKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDT...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 780
ChEBI CHEBI:44747
CCDC/CSD LINPUT
COD 2003310