Record Information
Version1.0
Creation date2010-04-08 22:14:52 UTC
Update date2015-07-21 06:43:45 UTC
Primary IDFDB020217
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDowicide A
DescriptionAgricultural fungicide, disinfectant, food preservative, mould inhibitor for apples
CAS Number132-27-4
Structure
Thumb
Synonyms
SynonymSource
(1,1'-Biphenyl)-2-ol, sodium saltbiospider
(1,1'-Biphenyl)-2-ol, sodium salt (1:1)biospider
(1,1'-Biphenyl)-2-ol, sodium salt, tetrahydratebiospider
(2-Biphenylyloxy)-sodiumHMDB
(2-biphenylyloxy)sodiumbiospider
[1,1'-Biphenyl]-2-ol, sodium saltbiospider
2-Bi phenylol, Sodium Saltbiospider
2-Biphenylol sodium saltbiospider
2-Biphenylol, sodium saltbiospider
2-Biphenylol, sodium salt, tetrahydratebiospider
2-Hydroxybiphenyl sodium saltbiospider
2-Hydroxybiphenyl sodium salt tetrahydratebiospider
2-Hydroxydiphenyl sodiumbiospider
2-Hydroxydiphenyl sodium saltbiospider
2-Hydroxydiphenyl, sodium saltbiospider
2-phenylphenol sodiumbiospider
2-Phenylphenol sodium salt tetrahydratebiospider
Bactrolbiospider
Biphenylol, sodium saltbiospider
C12H9O.Nabiospider
D.c.sbiospider
D.c.s.biospider
Dorvicide abiospider
Dowicide Adb_source
Dowicide a & a flakesbiospider
Dowicide a flakesbiospider
Dowizidbiospider
Dowizid abiospider
E232db_source
Hydroxydip henyl, sodium saltbiospider
Hydroxydiphenyl, sodium saltbiospider
Mil-du-ridbiospider
Mystox wfabiospider
Natriphenedb_source
O-phenyl phenol sodium saltbiospider
O-phenylphenate sodiumbiospider
O-phenylphenate, sodiumbiospider
O-phenylphenol sodiumbiospider
O-phenylphenol sodium saltbiospider
O-phenylphenol, na saltbiospider
O-phenylphenol, sodiumbiospider
O-phenylphenol, sodium derivbiospider
O-phenylphenol, sodium saltbiospider
Opp-nabiospider
Opp-sodiumbiospider
Orphenolbiospider
Phenol, o-phenyl-, sodium derivbiospider
Phenol, o-phenyl-, sodium deriv.biospider
Phenylphenol, sodium saltbiospider
Preventol on & on extrabiospider
Preventol on extrabiospider
Preventol-onbiospider
Preventolonbiospider
Sodium (1,1'-biphenyl)-2-olatebiospider
Sodium 2-biphenylatebiospider
Sodium 2-biphenylate tetrahydratebiospider
Sodium 2-biphenylolatebiospider
Sodium 2-hydroxydiphenylbiospider
Sodium 2-phenylphenatebiospider
Sodium 2-phenylphenoxidebiospider
sodium biphenyl-2-olatebiospider
Sodium o-phenylphenatebiospider
Sodium o-phenylphenate tetrahydratebiospider
Sodium o-phenylphenolbiospider
Sodium o-phenylphenolatebiospider
Sodium o-phenylphenoxidebiospider
Sodium o-phenylphenyolatebiospider
Sodium orthophenylphenoxidebiospider
Sodium-o-phenylphenatebiospider
Sodium-o-phenylphenolbiospider
Sodium, (2-biphenylyloxy)-biospider
SOPPbiospider
Stopmold bbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP3.8ALOGPS
logP3.32ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.69ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity63.73 m³·mol⁻¹ChemAxon
Polarizability18.42 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H9NaO
IUPAC namesodium 2-phenylbenzen-1-olate
InChI IdentifierInChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1
InChI KeyKSQXVLVXUFHGJQ-UHFFFAOYSA-M
Isomeric SMILES[Na+].[O-]C1=CC=CC=C1C1=CC=CC=C1
Average Molecular Weight192.189
Monoisotopic Molecular Weight192.055109585
Classification
DescriptionThis compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Phenoxide
  • Hydrocarbon derivative
  • Organic alkali metal salt
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Organic zwitterion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water Solubility1000 mg/mL at 25 oCTOMLIN,C (1994)
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1900000000-19e41b88ff198c47022dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-fa188ee2578578cb0a7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-675c7f42b8439a05d1daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f72-6900000000-e52eb1be54313d7998fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-07761d66d79256e08c57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-d8a55bc576b728c2a3baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ug3-4900000000-bdba904c0cca4697a7a8View in MoNA
ChemSpider ID8268
ChEMBL IDNot Available
KEGG Compound IDC19298
Pubchem Compound ID23675735
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40464
CRC / DFC (Dictionary of Food Compounds) IDFBT54-R:MMS28-F
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference