Record Information
Version1.0
Creation date2011-09-21 00:18:30 UTC
Update date2015-10-09 22:31:16 UTC
Primary IDFDB022723
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Chlorotyrosine
Description3-Chlorotyrosine belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 3-Chlorotyrosine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-chlorotyrosine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Chlorotyrosine.
CAS Number7423-93-0
Structure
Thumb
Synonyms
SynonymSource
3-Chloro-L-tyrosineHMDB
ChlorotyrosineHMDB
L-(8CI)-3-chloro-tyrosineHMDB
MonochlorotyrosineHMDB
3-Chlorotyrosine, (L)-isomerHMDB
3-Chlorotyrosine hydrochloride, (L)-isomerHMDB
2-Amino-3-(3-chloro-4-hydroxyphenyl)propanoateHMDB
L-(8CI)-3-chloro-Tyrosinehmdb
Predicted Properties
PropertyValueSource
Water Solubility1.01 g/LALOGPS
logP-1.6ALOGPS
logP-0.89ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.56ChemAxon
pKa (Strongest Basic)9.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.9 m³·mol⁻¹ChemAxon
Polarizability20.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H10ClNO3
IUPAC name2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid
InChI IdentifierInChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)
InChI KeyACWBBAGYTKWBCD-UHFFFAOYSA-N
Isomeric SMILESNC(CC1=CC(Cl)=C(O)C=C1)C(O)=O
Average Molecular Weight215.634
Monoisotopic Molecular Weight215.034920898
Classification
Description Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • Amphetamine or derivatives
  • 2-chlorophenol
  • 2-halophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Chlorobenzene
  • Phenol
  • Aralkylamine
  • Aryl halide
  • Benzenoid
  • Aryl chloride
  • Monocyclic benzene moiety
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organohalogen compound
  • Primary aliphatic amine
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Source:

Biological location:

Process

Naturally occurring process:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Chlorotyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-4900000000-c69773ca1577b5149033Spectrum
Predicted GC-MS3-Chlorotyrosine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9551000000-ae9ee1bced5f2211d2c6Spectrum
Predicted GC-MS3-Chlorotyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Chlorotyrosine, TBDMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-01b9-0970000000-69b92cf990ab75e60cd9Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00di-0900000000-efa66d19cc56269a53f2Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-003i-0900000000-d47f0bce2c489e27a354Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-87217a1412566be24da9Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00dr-0900000000-dae748b289c1e6116ce1Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-003i-4900000000-f3432f54f8baa6410135Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-05gi-0900000000-31e3ad885494620cd5e7Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-000i-9300000000-03ca45ea8b987214f17eSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-71323d2fd7f1009df049Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-003l-5900000000-15bb19b70f8df303c8b5Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03dj-1970000000-9e6a8919711cd6c66943Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-6cfece7111fafd3c3f68Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xs-0930000000-bf8bb76dcd41eaae17b7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-73207308b5015b532d84Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-1900000000-0207fc9d2438bcc14490Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0390000000-2d17d72b84125bbf4529Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ka-1950000000-51d2b9fa36efbd91b16bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-8900000000-26312333ed317f499326Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3390000000-9f599b58715e5e4112c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9310000000-c0e0710e12f760e22787Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0089-9100000000-dc1f3da8ed37d54aa528Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-0960000000-aef407ba4424f751016eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-6a43a80631ee697e2ffdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fai-2900000000-c17c4101c57449acbc9dSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID106510
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID119226
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01885
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference