Phenol (ECMDB23832) (M2MDB004676)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes (1)XML
Proteins (182)
Record Information
Version2.0
Creation Date2015-06-04 17:13:00 -0600
Update Date2015-08-05 16:22:04 -0600
Secondary Accession Numbers
  • ECMDB23832
Identification
Name:Phenol
DescriptionAn organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
  • Acide carbolique
  • Anbesol
  • Benzenol
  • Benzophenol
  • campho-Phenique cold sore gel
  • campho-Phenique gel
  • campho-Phenique liquid
  • Carbolate
  • Carbolate liquid
  • Carbolic acid
  • Carbolic acid liquid
  • Carbolic oil
  • Carbolicum acidum
  • Carbolsaure
  • Cepastat lozenges
  • Cuticura pain relieving ointment
  • Fenol
  • Fenolo
  • Fenosmolin
  • Fenosmoline
  • Hydroxy-benzene
  • Hydroxybenzene
  • IPH
  • IZAL
  • Liquefied phenol
  • Liquid phenol
  • Liquified phenol
  • Monohydroxy benzene
  • Monohydroxybenzene
  • Monophenol
  • Oxybenzene
  • Paoscle
  • Phenate
  • Phenic
  • Phenic acid
  • Phenic alcohol
  • Phenol alcohol
  • Phenol for disinfection
  • Phenol homopolymer
  • Phenol liquid
  • Phenol molten
  • Phenol polymer-bound
  • Phenol solution
  • Phenol synthetic
  • Phenol, liquefied
  • Phenolated water
  • Phenolated water for disinfection
  • Phenole
  • Phenosmolin
  • Phenylate
  • Phenylic acid
  • Phenylic alcohol
  • PHOH
  • Synthetic phenol
  • Tea polyphenol
Chemical Formula:C6H6O
Weight:Average: 94.1112
Monoisotopic: 94.041864814
InChI Key:ISWSIDIOOBJBQZ-UHFFFAOYSA-N
InChI:InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
CAS number:108-95-2
IUPAC Name:phenol
Traditional IUPAC Name:phenol
SMILES:OC1=CC=CC=C1
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-4-unsubstituted benzenoids
Direct Parent1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility46.6 g/LALOGPS
logP1.39ALOGPS
logP1.67ChemAxon
logS-0.31ALOGPS
pKa (Strongest Acidic)10.02ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.04 m³·mol⁻¹ChemAxon
Polarizability9.81 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
Aryl sulfate + Water <> Phenol + Sulfate
SMPDB Pathways:Not Available
KEGG Pathways:
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0udi-3900000000-97dfa3be718a9ee7ace4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-6fb456992902a13931f9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-78c83ab6ff1d3dfdbec6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-89b0c430b8924ee2afdeView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-fc01d0ad6740cfd70e13View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006w-9000000000-c8b41f2899ca8cc9d4bcView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-db80d8b605e20595c679View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0udi-3900000000-97dfa3be718a9ee7ace4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-c35c89484e2499c62a49View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0g4i-9300000000-afd565a878ea36c74defView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-0006-9000000000-e67da0571423f0e6b4b8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0006-9000000000-e0f57b1e970d0d46597eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0006-9000000000-e67da0571423f0e6b4b8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-00kf-9000000000-7bfe3b897e928a8f3a2cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-01-SG-2) , Positivesplash10-0006-9000000000-78c83ab6ff1d3dfdbec6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positivesplash10-0006-9000000000-89b0c430b8924ee2afdeView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , Positivesplash10-0006-9000000000-fc01d0ad6740cfd70e13View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0006-9000000000-ca4fa5905cccbfeab33aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-e3e33defb000b450bb37View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-d63db79771e5931b258fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-448a4d79ff53d77a8b16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-2c7201e803e029dd1aefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-3fb3990dfbfbde2b8d57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gba-9000000000-d3da8db6579f32d02c6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-a74494cda18ab9fb8055View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-a74494cda18ab9fb8055View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-03a61ff7da92cb08edf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-c65d4a4eaa8adde2ddb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-9000000000-def7a8d52afb63a3cd67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-f3c795ffc788635ddbf4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-08485aaf085c13d5129aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-08485aaf085c13d5129aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-52b0f93832ef13f17bd2View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00kf-9000000000-40b376f4e58c23369a01View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID15882
HMDB IDHMDB0000228
Pubchem Compound ID996
Kegg IDC15584
ChemSpider IDNot Available
Wikipedia IDPhenol
BioCyc IDNot Available

Enzymes

Protein Details
1. predicted 2Fe-2S cluster-containing protein
General function:
Not Available
Specific function:
Not Available
Gene Name:
yeaW
Uniprot ID:
P0ABR7
Molecular weight:
Not Available