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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:00:35 UTC
Update Date2022-03-07 02:56:58 UTC
HMDB IDHMDB0041339
Secondary Accession Numbers
  • HMDB41339
Metabolite Identification
Common Name5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole
Description5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group. Based on a literature review very few articles have been published on 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole.
Structure
Data?1563863652
Synonyms
ValueSource
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenolHMDB
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol, 8ciHMDB
2,4-Di-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenolHMDB
2-(5-chloro-2H-Benzotriazol-2-yl)-4,6-bis(1,1-dimethylethyl)phenol, 9ciHMDB
2-(5-chloro-2H-Benzotriazol-2-yl)-4,6-di-tert-butylphenolHMDB
2-(3',5'-Di-tert-butyl-2'-hydroxyphenyl)-5-chlorobenzotriazoleMeSH
DBHCB CPDMeSH
Chemical FormulaC20H24ClN3O
Average Molecular Weight357.877
Monoisotopic Molecular Weight357.160790112
IUPAC Name2,4-di-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)phenol
Traditional Name2,4-di-tert-butyl-6-(5-chloro-1,2,3-benzotriazol-2-yl)phenol
CAS Registry Number3864-99-1
SMILES
CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C
InChI Identifier
InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3
InChI KeyUWSMKYBKUPAEJQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentPhenyl-1,2,3-triazoles
Alternative Parents
Substituents
  • Phenyl-1,2,3-triazole
  • Benzotriazole
  • Phenylpropane
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point153 - 154 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.026 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0029 g/LALOGPS
logP6.27ALOGPS
logP6.49ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.94 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity113.49 m³·mol⁻¹ChemAxon
Polarizability40.4 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+189.2130932474
DeepCCS[M-H]-186.85230932474
DeepCCS[M-2H]-221.2830932474
DeepCCS[M+Na]+196.35930932474
AllCCS[M+H]+181.032859911
AllCCS[M+H-H2O]+178.232859911
AllCCS[M+NH4]+183.632859911
AllCCS[M+Na]+184.432859911
AllCCS[M-H]-183.432859911
AllCCS[M+Na-2H]-182.532859911
AllCCS[M+HCOO]-181.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazoleCC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C3543.5Standard polar33892256
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazoleCC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C2610.0Standard non polar33892256
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazoleCC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C2695.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole,1TMS,isomer #1CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O[Si](C)(C)C)C(C(C)(C)C)=C12718.2Semi standard non polar33892256
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole,1TBDMS,isomer #1CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C12936.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole EI-B (Non-derivatized)splash10-0006-3109000000-ab487716d3529c6d4a802017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole EI-B (Non-derivatized)splash10-0006-3109000000-ab487716d3529c6d4a802018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-2029000000-1ccbba11c99fe5abd6732017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole GC-MS (1 TMS) - 70eV, Positivesplash10-074i-6119500000-a71476dd95ec5c59d0242017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 10V, Positive-QTOFsplash10-0a4i-0009000000-e2c18f9d99fa401217322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 20V, Positive-QTOFsplash10-0pb9-0129000000-24ea5f9836a506d71f052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 40V, Positive-QTOFsplash10-056r-3923000000-e0283c65550b6810bc5d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 10V, Negative-QTOFsplash10-0a4i-0009000000-b947b21527cecadfe98e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 20V, Negative-QTOFsplash10-0a4i-0009000000-a41a6738d7b07e2eb4082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 40V, Negative-QTOFsplash10-0nor-0904000000-af1495cbbbef7a8519402017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 10V, Positive-QTOFsplash10-0a4i-0009000000-2c14db8536d4dd6ef89a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 20V, Positive-QTOFsplash10-0a4i-0029000000-065f7c04d19577b988162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 40V, Positive-QTOFsplash10-0udl-1393000000-321a27dafb4cd9f47d2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 10V, Negative-QTOFsplash10-0a4i-0009000000-0c17fcd05b65ae24043a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 20V, Negative-QTOFsplash10-0a4i-0009000000-0c17fcd05b65ae24043a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 40V, Negative-QTOFsplash10-00di-0249000000-007a9a89173cd0011bf42021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021262
KNApSAcK IDNot Available
Chemspider ID69879
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77470
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1085641
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .