Showing metabocard for Indoxyl (BMDB0004094)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:07:53 UTC
Update Date2020-04-22 15:13:18 UTC
BMDB IDBMDB0004094
Secondary Accession Numbers
  • BMDB04094
Metabolite Identification
Common NameIndoxyl
DescriptionIndoxyl, also known as 1H-indol-3-ol, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Indoxyl exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Indoxyl.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1H-indol-3-OlChEBI
Chemical FormulaC8H7NO
Average Molecular Weight133.1473
Monoisotopic Molecular Weight133.052763851
IUPAC Name1H-indol-3-ol
Traditional Nameindoxyl
CAS Registry Number480-93-3
SMILES
OC1=CNC2=CC=CC=C12
InChI Identifier
InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
InChI KeyPCKPVGOLPKLUHR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassHydroxyindoles
Direct ParentHydroxyindoles
Alternative Parents
Substituents
  • Hydroxyindole
  • Indole
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.29ALOGPS
logP1.77ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)9.15ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area36.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.13 m³·mol⁻¹ChemAxon
Polarizability13.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004094
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023310
KNApSAcK IDC00025147
Chemspider ID45861
KEGG Compound IDC05658
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIndoxyl
METLIN ID7014
PubChem Compound50591
PDB IDNot Available
ChEBI ID17840
References
Synthesis ReferenceStoppani, Andres O. M. Formation of indoxyl from nitro and amino derivatives of benzene. Revista de la Sociedad Argentina de Biologia (1943), 19 421-34.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available