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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:55:29 UTC
Update Date2020-11-09 23:31:25 UTC
HMDB IDHMDB0240715
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Dihydroxybenzophenone
Description2,4-Dihydroxybenzophenone, also known as DHBP CPD or 2,4-DHB, belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 2,4-Dihydroxybenzophenone.
Structure
Thumb
Synonyms
ValueSource
24-DihydroxybenzophenoneHMDB
DHBP CPDHMDB
2,4-DHBHMDB
2,4-DihydroxybenzophenoneMeSH
Chemical FormulaC13H10O3
Average Molecular Weight214.22
Monoisotopic Molecular Weight214.062994182
IUPAC Name4-benzoylbenzene-1,3-diol
Traditional Namebenzophenone-1
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H
InChI KeyZXDDPOHVAMWLBH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Aryl-phenylketone
  • Diphenylmethane
  • Benzoyl
  • Aryl ketone
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Ketone
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.92ALOGPS
logP3.48ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.09ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.6 m³·mol⁻¹ChemAxon
Polarizability22.07 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+150.3830932474
DeepCCS[M-H]-147.98530932474
DeepCCS[M-2H]-181.16630932474
DeepCCS[M+Na]+156.29330932474
AllCCS[M+H]+147.232859911
AllCCS[M+H-H2O]+142.832859911
AllCCS[M+NH4]+151.232859911
AllCCS[M+Na]+152.332859911
AllCCS[M-H]-147.232859911
AllCCS[M+Na-2H]-147.032859911
AllCCS[M+HCOO]-146.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DihydroxybenzophenoneOC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C12946.3Standard polar33892256
2,4-DihydroxybenzophenoneOC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C11989.3Standard non polar33892256
2,4-DihydroxybenzophenoneOC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C12150.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Dihydroxybenzophenone,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C12024.3Semi standard non polar33892256
2,4-Dihydroxybenzophenone,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)C1=CC=CC=C12053.4Semi standard non polar33892256
2,4-Dihydroxybenzophenone,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C12136.3Semi standard non polar33892256
2,4-Dihydroxybenzophenone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C12307.3Semi standard non polar33892256
2,4-Dihydroxybenzophenone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)C1=CC=CC=C12321.8Semi standard non polar33892256
2,4-Dihydroxybenzophenone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C12597.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybenzophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Positive-QTOFsplash10-0040-9300000000-07678bc5c6e3af5dc1672021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 75V, Negative-QTOFsplash10-0006-9000000000-dc0f72c8fa3ee9d425f92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 90V, Negative-QTOFsplash10-0006-9000000000-a5ab86abdfdc5564d26a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Positive-QTOFsplash10-0006-9000000000-6e7a1b42660351f2675f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 60V, Negative-QTOFsplash10-0006-9200000000-a3457c55a7386db72a9b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 45V, Negative-QTOFsplash10-0006-9530000000-72aee7a7f7845b821eae2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Negative-QTOFsplash10-0006-9000000000-e8245ce018ab5121c5da2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 20V, Negative-QTOFsplash10-01pc-4930000000-63c3d23aae08b686dd4d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 15V, Negative-QTOFsplash10-03di-4090000000-21c500395dd98dddc80d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 30V, Negative-QTOFsplash10-03dl-6290000000-d4c4e6d7630398541f452021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 10V, Negative-QTOFsplash10-03di-0190000000-907cf9106698c0bb8e732021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 35V, Negative-QTOFsplash10-03di-0390000000-1b2708737fd8b9e896fd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 35V, Positive-QTOFsplash10-00kr-0940000000-1798188e1d7b789dbf3e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Positive-QTOFsplash10-0040-9300000000-820577544e8275a4ae042021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 10V, Positive-QTOFsplash10-014r-0790000000-f47fcf2bf8868873d3c72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 20V, Positive-QTOFsplash10-000i-0900000000-58857b2f86430180a19d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 10V, Positive-QTOFsplash10-014i-0590000000-a823628db9c3623fede62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 20V, Positive-QTOFsplash10-0a4i-0910000000-ddbcf6d64a43fac7f6e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Positive-QTOFsplash10-0a4i-3900000000-df143ddbb853d45bfbb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 10V, Negative-QTOFsplash10-03di-0190000000-063cf3f718cb0a37cbef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 20V, Negative-QTOFsplash10-03di-1490000000-69af4965a95d96d4c8022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Negative-QTOFsplash10-0a6u-8900000000-6cb14539b3811774db6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 10V, Positive-QTOFsplash10-066r-0490000000-1b4438365c96a1d9388a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 20V, Positive-QTOFsplash10-0a4i-0920000000-75b7193cccac2e6963002021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Positive-QTOFsplash10-004i-9100000000-e502a2bd27b9c9aea2c42021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8254
KEGG Compound IDC14215
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8572
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1131471
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available