o-Toluene sulfonic acid (CHEM015365)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:49:21 UTC
Update Date2016-11-09 01:15:12 UTC
Accession NumberCHEM015365
Identification
Common Nameo-Toluene sulfonic acid
ClassSmall Molecule
DescriptionAn indol-3-yl carboxylic acid that is propionic acid substituted by a 1H-indol-3-yl group at position 3.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
beta-(3-Indolyl)propionic acidChEBI
Indolepropionic acidChEBI
b-(3-Indolyl)propionateGenerator
b-(3-Indolyl)propionic acidGenerator
beta-(3-Indolyl)propionateGenerator
Β-(3-indolyl)propionateGenerator
Β-(3-indolyl)propionic acidGenerator
IndolepropionateGenerator
Indole-3-propionateGenerator
Indole propionateMeSH
Indole-3-propanoic acidMeSH
Indole-3-propionic acidChEBI
3-IndolepropionateGenerator, HMDB
1H-Indole-3-propionateHMDB
1H-Indole-3-propionic acidHMDB
3-(1H-indol-3-yl)PropanoateHMDB, Generator
3-(1H-Indol-3-yl)propanoic acidHMDB
3-(1H-indol-3-yl)PropionateHMDB
3-(1H-Indol-3-yl)propionic acidHMDB
3-(2-Carboxyethyl)-1H-indoleHMDB
3-(3-Indolyl)propanoateHMDB
3-(3-Indolyl)propanoic acidHMDB
3-(3-Indolyl)propionateHMDB
3-(3-Indolyl)propionic acidHMDB
b-Indole-3-propionateHMDB
b-Indole-3-propionic acidHMDB
b-IndolepropionateHMDB
b-Indolepropionic acidHMDB
beta-Indole-3-propionateHMDB
beta-Indole-3-propionic acidHMDB
beta-IndolepropionateHMDB
beta-Indolepropionic acidHMDB
IPAHMDB
3-Indolepropionic acidHMDB
1H-Indole-3-propanoic acidHMDB
3-(Indole-3-yl)propanoic acidHMDB
3-(Indole-3-yl)propionic acidHMDB
beta-(3-Indolyl)propanoic acidHMDB
beta-Indole-3-propanoic acidHMDB
beta-Indolepropanoic acidHMDB
β-(3-Indolyl)propanoic acidHMDB
β-Indole-3-propanoic acidHMDB
β-Indole-3-propionic acidHMDB
β-Indolepropanoic acidHMDB
β-Indolepropionic acidHMDB
Chemical FormulaC11H11NO2
Average Molecular Mass189.211 g/mol
Monoisotopic Mass189.079 g/mol
CAS Registry Number88-20-0
IUPAC Name3-(1H-indol-3-yl)propanoic acid
Traditional Nameindolylpropionic acid
SMILESOC(=O)CCC1=CNC2=CC=CC=C12
InChI IdentifierInChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
InChI KeyGOLXRNDWAUTYKT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolyl carboxylic acids and derivatives
Direct ParentIndolyl carboxylic acids and derivatives
Alternative Parents
Substituents
  • Indolyl carboxylic acid derivative
  • 3-alkylindole
  • Indole
  • Substituted pyrrole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.73 g/LALOGPS
logP2.04ALOGPS
logP2.15ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.09 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.05 m³·mol⁻¹ChemAxon
Polarizability20 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-1900000000-7964cf38946a23d63104Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-1900000000-7964cf38946a23d63104Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-1900000000-79b70b4d80349fed40a2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-8910000000-cc3bf52f2cbb339eea4aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-004i-0900000000-5bf41cc0642ca12d91ddSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004i-0900000000-2bdd32c86cd63a03b739Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-8900000000-fa98f64c6c35db6c3425Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (Unknown) , Positivesplash10-001i-1900000000-7964cf38946a23d63104Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , positivesplash10-00e9-0900000000-aa04863f4b124d617168Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-001i-1900000000-c3c14c76cdb38c3798f0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-db653a92384089e7272cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-001i-0900000000-2837a9689ebb97e17c89Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-03di-9400000000-20084f0045f0393dcaadSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9500000000-d39c747b7db2e42acefcSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-8927c2758d647a804f4aSpectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-282c233baa3c0e5bf365Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-001i-4900000000-1e1179cded69a29a5047Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-0aaa5de6ae1a4aafa661Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-1b79a66b12c3205108c5Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0aor-6900000000-909aa5100e4655d54267Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9600000000-e85aca97bdac26c3d258Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-003r-4900000000-29142c5171637b4d5e5fSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9600000000-bc2ddd9f185d76d60d50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0900000000-4be398aaf9b927637228Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-5f65be50e34cc07d1a77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lu-2900000000-747697a81c30bbf35e01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-76970d017d781fd87474Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-1900000000-35d9289d5e0f2905c29dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9700000000-8a8af8b32271e2d2eef0Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-1900000000-de72f9061ea0bb241ef7Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB02758
HMDB IDHMDB0002302
FooDB IDFDB000941
Phenol Explorer IDNot Available
KNApSAcK IDC00000115
BiGG IDNot Available
BioCyc IDINDOLE-PROPIONATE
METLIN ID6602
PDB IDNot Available
Wikipedia Link3-Indolepropionic acid
Chemspider ID3613
ChEBI ID43580
PubChem Compound ID3744
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14606996
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5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24510403
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