Record Information
Version1.0
Creation date2011-09-21 00:14:20 UTC
Update date2015-07-21 06:57:13 UTC
Primary IDFDB022458
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nametrans-1,2-Dihydrobenzene-1,2-diol
Descriptiontrans-1,2-Dihydrobenzene-1,2-diol belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. trans-1,2-Dihydrobenzene-1,2-diol 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 trans-1,2-dihydrobenzene-1,2-diol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on trans-1,2-Dihydrobenzene-1,2-diol.
CAS Number103302-38-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility178 g/LALOGPS
logP-0.18ALOGPS
logP-0.21ChemAxon
logS0.2ALOGPS
pKa (Strongest Acidic)13.47ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.56 m³·mol⁻¹ChemAxon
Polarizability11.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H8O2
IUPAC name(1R,2R)-cyclohexa-3,5-diene-1,2-diol
InChI IdentifierInChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1
InChI KeyYDRSQRPHLBEPTP-PHDIDXHHSA-N
Isomeric SMILESO[C@@H]1C=CC=C[C@H]1O
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
Classification
Description Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct Parent1,2-diols
Alternative Parents
Substituents
  • Secondary alcohol
  • 1,2-diol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MStrans-1,2-Dihydrobenzene-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zfu-9000000000-36be6170d6aeb143432bSpectrum
Predicted GC-MStrans-1,2-Dihydrobenzene-1,2-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xu-9710000000-3400c66fcd577a2df022Spectrum
Predicted GC-MStrans-1,2-Dihydrobenzene-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MStrans-1,2-Dihydrobenzene-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-d7121c202776bf3f1ff82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-5900000000-51396982b568c547b4fb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9000000000-db963106694d68d1163c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-983307a7cfa91742b0da2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-185fc58f8f3b52505cdd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ik9-9300000000-9f1f8262efe5adb2f0c92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-e3d808ea4d2d2f328d1f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxs-9000000000-b7cca48fb6c1e036eb1b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbi-9000000000-569b7f3fc872051f9af92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-e87e4c500aa5823cd2592021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-6db11e4f5f30c8c63a0c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b39a7571486a5e8d439c2021-09-24View Spectrum
NMRNot Available
ChemSpider ID131491
ChEMBL IDNot Available
KEGG Compound IDC04221
Pubchem Compound ID149186
Pubchem Substance IDNot Available
ChEBI ID16740
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01164
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference